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ENAMINE-ZINC03396142

 MMsINC code: MMs01417099
Type: Neutral
Formula: C18H17N3O3S2
SMILES:   s1c2N=C(SCc3cc([N+](=O)[O-])ccc3)N(CC=C)C(=O)c2cc1CC
InChI:   InChI=1/C18H17N3O3S2/c1-3-8-20-17(22)15-10-14(4-2)26-16(15)19-18(20)25-11-12-6-5-7-13(9-12)21(23)24/h3,5-7,9-10H,1,4,8,11H2,2H3

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Potential Energy
Epot(MMFF94)=48.9031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.484 g/mol  logS: -6.66783  SlogP: 5.04777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083077  Sterimol/B1: 2.42327  Sterimol/B2: 3.74042  Sterimol/B3: 5.1963
  Sterimol/B4: 9.07915  Sterimol/L: 18.1722 
 
 Surface and Volume Properties
  Accessible surface: 642.178  Positive charged surface: 332.554  Negative charged surface: 309.625  Volume: 344.625
  Hydrophobic surface: 420.922  Hydrophilic surface: 221.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.