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COMGENEX-ZINC00253980

 MMsINC code: MMs01121147
Type: Neutral
Formula: C19H26N2O2S
SMILES:   S1CC(N(C(=O)C2CC2)C1CC(C)C)C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C19H26N2O2S/c1-12(2)10-17-21(19(23)14-6-7-14)16(11-24-17)18(22)20-15-8-4-13(3)5-9-15/h4-5,8-9,12,14,16-17H,6-7,10-11H2,1-3H3,(H,20,22)/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.495 g/mol  logS: -5.0172  SlogP: 3.65972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704711  Sterimol/B1: 3.24623  Sterimol/B2: 4.29385  Sterimol/B3: 4.88992
  Sterimol/B4: 5.47981  Sterimol/L: 18.0587 
 
 Surface and Volume Properties
  Accessible surface: 626.195  Positive charged surface: 396.13  Negative charged surface: 230.065  Volume: 345.5
  Hydrophobic surface: 471.986  Hydrophilic surface: 154.209
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.