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ENAMINE-ZINC05696291

 MMsINC code: MMs01635058
Type: Neutral
Formula: C19H17N3O5S
SMILES:   s1c2N=C(NC(=O)c2c(C)c1C)/C(=C\c1ccc([N+](=O)[O-])cc1)/C(OCC)
=O
InChI:   InChI=1/C19H17N3O5S/c1-4-27-19(24)14(9-12-5-7-13(8-6-12)22(25)26)16-20-17(23)15-10(2)11(3)28-18(15)21-16/h5-9H,4H2,1-3H3,(H,20,21,23)/b14-9-

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Potential Energy
Epot(MMFF94)=86.0247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.427 g/mol  logS: -6.43924  SlogP: 3.69324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404046  Sterimol/B1: 2.34465  Sterimol/B2: 2.38248  Sterimol/B3: 4.83146
  Sterimol/B4: 7.74158  Sterimol/L: 18.2763 
 
 Surface and Volume Properties
  Accessible surface: 638.063  Positive charged surface: 315.597  Negative charged surface: 322.466  Volume: 350.25
  Hydrophobic surface: 440.146  Hydrophilic surface: 197.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.