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COMGENEX-ZINC04375367

 MMsINC code: MMs01133856
Type: Neutral
Formula: C24H30N2O2S
SMILES:   S1CC(N(C(=O)c2ccccc2)C1C(C)C)C(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C24H30N2O2S/c1-17(2)24-26(23(28)20-12-8-5-9-13-20)21(16-29-24)22(27)25-18(3)14-15-19-10-6-4-7-11-19/h4-13,17-18,21,24H,14-16H2,1-3H3,(H,25,27)/t18-,21+,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.582 g/mol  logS: -5.70814  SlogP: 4.36377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987157  Sterimol/B1: 2.43351  Sterimol/B2: 5.89483  Sterimol/B3: 6.25545
  Sterimol/B4: 6.80075  Sterimol/L: 17.6206 
 
 Surface and Volume Properties
  Accessible surface: 667.182  Positive charged surface: 405.23  Negative charged surface: 261.951  Volume: 412.125
  Hydrophobic surface: 552.506  Hydrophilic surface: 114.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.