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CHEMBRIDGE-ZINC02668424

 MMsINC code: MMs00712991
Type: Neutral
Formula: C18H22N2O3S2
SMILES:   s1c2c(CCCC2)c(C(=O)NCCCOC)c1NC(=O)c1sccc1
InChI:   InChI=1/C18H22N2O3S2/c1-23-10-5-9-19-17(22)15-12-6-2-3-7-13(12)25-18(15)20-16(21)14-8-4-11-24-14/h4,8,11H,2-3,5-7,9-10H2,1H3,(H,19,22)(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.517 g/mol  logS: -4.7059  SlogP: 3.70694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485654  Sterimol/B1: 2.58194  Sterimol/B2: 4.51626  Sterimol/B3: 5.64461
  Sterimol/B4: 10.0592  Sterimol/L: 16.1465 
 
 Surface and Volume Properties
  Accessible surface: 653.911  Positive charged surface: 433.756  Negative charged surface: 220.155  Volume: 349
  Hydrophobic surface: 574.001  Hydrophilic surface: 79.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.