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COMGENEX-ZINC06836348

 MMsINC code: MMs01214987
Type: Neutral
Formula: C24H32N2O3S
SMILES:   s1c2c(cc1)C(N(CC2)C(=O)CN(C(=O)CC(C)C)CCOC)c1ccc(cc1)C
InChI:   InChI=1/C24H32N2O3S/c1-17(2)15-22(27)25(12-13-29-4)16-23(28)26-11-9-21-20(10-14-30-21)24(26)19-7-5-18(3)6-8-19/h5-8,10,14,17,24H,9,11-13,15-16H2,1-4H3/t24-/m0/s1

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Potential Energy
Epot(MMFF94)=120.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.597 g/mol  logS: -5.10617  SlogP: 4.14719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947581  Sterimol/B1: 2.10752  Sterimol/B2: 2.68746  Sterimol/B3: 5.15658
  Sterimol/B4: 10.2344  Sterimol/L: 15.925 
 
 Surface and Volume Properties
  Accessible surface: 735.171  Positive charged surface: 493.115  Negative charged surface: 242.056  Volume: 428.25
  Hydrophobic surface: 656.631  Hydrophilic surface: 78.54
 
 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.