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ENAMINE-ZINC02305424

 MMsINC code: MMs01249667
Type: Neutral
Formula: C18H16N2O3S3
SMILES:   S1\C(=C\c2sccc2)\C(=O)N(CCCC(=O)Nc2ccc(O)cc2)C1=S
InChI:   InChI=1/C18H16N2O3S3/c21-13-7-5-12(6-8-13)19-16(22)4-1-9-20-17(23)15(26-18(20)24)11-14-3-2-10-25-14/h2-3,5-8,10-11,21H,1,4,9H2,(H,19,22)/b15-11+

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Potential Energy
Epot(MMFF94)=80.5319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.535 g/mol  logS: -5.76279  SlogP: 4.0738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621128  Sterimol/B1: 2.81896  Sterimol/B2: 3.40607  Sterimol/B3: 4.25991
  Sterimol/B4: 9.72051  Sterimol/L: 18.8574 
 
 Surface and Volume Properties
  Accessible surface: 653.471  Positive charged surface: 320.314  Negative charged surface: 333.157  Volume: 348.125
  Hydrophobic surface: 428.848  Hydrophilic surface: 224.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.