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PUBCHEM-ZINC06144110

 MMsINC code: MMs03561965
Type: Neutral
Formula: C27H28N4O3S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(=O)NC(Cc1ccccc1)c1[nH]c3c(n1)cccc3)ccc
c2)CC
InChI:   InChI=1/C27H28N4O3S/c1-2-35(33,34)31-18-21-13-7-6-12-20(21)17-25(31)27(32)30-24(16-19-10-4-3-5-11-19)26-28-22-14-8-9-15-23(22)29-26/h3-15,24-25H,2,16-18H2,1H3,(H,28,29)(H,30,32)/t24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.612 g/mol  logS: -5.77492  SlogP: 4.10134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.33093  Sterimol/B1: 2.52558  Sterimol/B2: 3.95922  Sterimol/B3: 8.93581
  Sterimol/B4: 10.9214  Sterimol/L: 16.3948 
 
 Surface and Volume Properties
  Accessible surface: 747.917  Positive charged surface: 439.674  Negative charged surface: 308.242  Volume: 457.125
  Hydrophobic surface: 662.007  Hydrophilic surface: 85.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.