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COMGENEX-ZINC04208997

 MMsINC code: MMs01130605
Type: Neutral
Formula: C24H29N3OS
SMILES:   S(Cc1cc(C)c(cc1)C)c1nnc(n1C1CCCCC1)-c1ccc(OC)cc1
InChI:   InChI=1/C24H29N3OS/c1-17-9-10-19(15-18(17)2)16-29-24-26-25-23(20-11-13-22(28-3)14-12-20)27(24)21-7-5-4-6-8-21/h9-15,21H,4-8,16H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.582 g/mol  logS: -8.42345  SlogP: 6.72994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060777  Sterimol/B1: 3.56202  Sterimol/B2: 4.82397  Sterimol/B3: 5.31628
  Sterimol/B4: 5.84916  Sterimol/L: 21.1702 
 
 Surface and Volume Properties
  Accessible surface: 715.979  Positive charged surface: 475.111  Negative charged surface: 240.868  Volume: 409.75
  Hydrophobic surface: 648.752  Hydrophilic surface: 67.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01130606
COMGENEX-ZINC04208997