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CHEMBRIDGE-ZINC01162464

 MMsINC code: MMs00676466
Type: Tautomer
Formula: C19H19N3O5S
SMILES:   s1cccc1/C(/O)=C/1\C(N(CCN(C)C)C(=O)C\1=O)c1ccc([N+](=O)[O-])
cc1
InChI:   InChI=1/C19H19N3O5S/c1-20(2)9-10-21-16(12-5-7-13(8-6-12)22(26)27)15(18(24)19(21)25)17(23)14-4-3-11-28-14/h3-8,11,16,23H,9-10H2,1-2H3/b17-15+/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=117.078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.443 g/mol  logS: -4.35739  SlogP: 2.7351  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0947031  Sterimol/B1: 2.9995  Sterimol/B2: 4.57157  Sterimol/B3: 4.94076
  Sterimol/B4: 7.57684  Sterimol/L: 16.0259 
 
 Surface and Volume Properties
  Accessible surface: 609.4  Positive charged surface: 345.944  Negative charged surface: 263.456  Volume: 352.375
  Hydrophobic surface: 432.753  Hydrophilic surface: 176.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00676463
CHEMBRIDGE-ZINC01162464