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CHEMBRIDGE-ZINC04171967

 MMsINC code: MMs00764502
Type: Neutral
Formula: C18H17N3O4S
SMILES:   s1cccc1C(NC(=O)C(C)C)c1cc([N+](=O)[O-])c2c(nccc2)c1O
InChI:   InChI=1/C18H17N3O4S/c1-10(2)18(23)20-15(14-6-4-8-26-14)12-9-13(21(24)25)11-5-3-7-19-16(11)17(12)22/h3-10,15,22H,1-2H3,(H,20,23)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=96.8434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.417 g/mol  logS: -4.5333  SlogP: 3.8672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155571  Sterimol/B1: 3.62287  Sterimol/B2: 3.81794  Sterimol/B3: 4.85203
  Sterimol/B4: 8.07751  Sterimol/L: 15.4032 
 
 Surface and Volume Properties
  Accessible surface: 583.902  Positive charged surface: 307.021  Negative charged surface: 272.122  Volume: 327.625
  Hydrophobic surface: 398.011  Hydrophilic surface: 185.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.