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PUBCHEM-ZINC06625966

 MMsINC code: MMs03828122
Type: Neutral
Formula: C20H22N4O3S
SMILES:   s1cc(cc1)-c1cc2c(NC(=O)C3N(CCC(NC(=O)CNC)C3)C2=O)cc1
InChI:   InChI=1/C20H22N4O3S/c1-21-10-18(25)22-14-4-6-24-17(9-14)19(26)23-16-3-2-12(8-15(16)20(24)27)13-5-7-28-11-13/h2-3,5,7-8,11,14,17,21H,4,6,9-10H2,1H3,(H,22,25)(H,23,26)/t14-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.487 g/mol  logS: -4.34797  SlogP: 1.676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372105  Sterimol/B1: 2.68185  Sterimol/B2: 4.34105  Sterimol/B3: 4.63726
  Sterimol/B4: 4.77691  Sterimol/L: 21.752 
 
 Surface and Volume Properties
  Accessible surface: 649.599  Positive charged surface: 401.295  Negative charged surface: 248.304  Volume: 363
  Hydrophobic surface: 491.095  Hydrophilic surface: 158.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.