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CHEMDIV-ZINC02468759

 MMsINC code: MMs00878961
Type: Neutral
Formula: C27H25N3O2S
SMILES:   S(C)c1cc(NC(=O)C2c3c(cccc3)C(=O)N(C)C2c2c3c(n(c2)C)cccc3)ccc
1
InChI:   InChI=1/C27H25N3O2S/c1-29-16-22(19-11-6-7-14-23(19)29)25-24(20-12-4-5-13-21(20)27(32)30(25)2)26(31)28-17-9-8-10-18(15-17)33-3/h4-16,24-25H,1-3H3,(H,28,31)/t24-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.582 g/mol  logS: -6.45309  SlogP: 5.9041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128541  Sterimol/B1: 4.69147  Sterimol/B2: 5.13662  Sterimol/B3: 5.41004
  Sterimol/B4: 7.25482  Sterimol/L: 19.1314 
 
 Surface and Volume Properties
  Accessible surface: 727.688  Positive charged surface: 439.613  Negative charged surface: 284.146  Volume: 438.625
  Hydrophobic surface: 634.81  Hydrophilic surface: 92.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.