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COMGENEX-ZINC06682985

 MMsINC code: MMs01181143
Type: Neutral
Formula: C24H25N3O2S
SMILES:   s1ccnc1CN(C(CCc1ccccc1)C)C(=O)CN1Cc2c(cccc2)C1=O
InChI:   InChI=1/C24H25N3O2S/c1-18(11-12-19-7-3-2-4-8-19)27(16-22-25-13-14-30-22)23(28)17-26-15-20-9-5-6-10-21(20)24(26)29/h2-10,13-14,18H,11-12,15-17H2,1H3/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.549 g/mol  logS: -4.4417  SlogP: 4.68177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991915  Sterimol/B1: 2.3883  Sterimol/B2: 5.69552  Sterimol/B3: 5.98516
  Sterimol/B4: 8.19664  Sterimol/L: 17.7552 
 
 Surface and Volume Properties
  Accessible surface: 692.874  Positive charged surface: 411.493  Negative charged surface: 281.381  Volume: 406
  Hydrophobic surface: 610.315  Hydrophilic surface: 82.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.