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COMGENEX-ZINC04882074

 MMsINC code: MMs01165941
Type: Neutral
Formula: C21H29NO3S
SMILES:   S1CC(N(C(=O)\C=C\c2ccccc2)C1CC(C)C)C(OCC(C)C)=O
InChI:   InChI=1/C21H29NO3S/c1-15(2)12-20-22(18(14-26-20)21(24)25-13-16(3)4)19(23)11-10-17-8-6-5-7-9-17/h5-11,15-16,18,20H,12-14H2,1-4H3/b11-10+/t18-,20+/m0/s1

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Potential Energy
Epot(MMFF94)=103.618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.533 g/mol  logS: -5.65063  SlogP: 4.2152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580081  Sterimol/B1: 2.6186  Sterimol/B2: 3.30051  Sterimol/B3: 4.68442
  Sterimol/B4: 9.23196  Sterimol/L: 17.7111 
 
 Surface and Volume Properties
  Accessible surface: 667.769  Positive charged surface: 420.147  Negative charged surface: 247.622  Volume: 379
  Hydrophobic surface: 515.858  Hydrophilic surface: 151.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.