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ENAMINE-ZINC04924929

 MMsINC code: MMs01564961
Type: Ionized
Formula: C14H12N3O5S-
SMILES:   S1\C(=N/c2cc([N+](=O)[O-])ccc2)\N(CC=C)C(=O)C1CC(=O)[O-]
InChI:   InChI=1/C14H13N3O5S/c1-2-6-16-13(20)11(8-12(18)19)23-14(16)15-9-4-3-5-10(7-9)17(21)22/h2-5,7,11H,1,6,8H2,(H,18,19)/p-1/b15-14-/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=20.3136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.332 g/mol  logS: -4.58441  SlogP: 0.8523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169634  Sterimol/B1: 2.15487  Sterimol/B2: 3.89531  Sterimol/B3: 4.93463
  Sterimol/B4: 10.8656  Sterimol/L: 13.1769 
 
 Surface and Volume Properties
  Accessible surface: 549.646  Positive charged surface: 252.985  Negative charged surface: 296.661  Volume: 283.125
  Hydrophobic surface: 262.145  Hydrophilic surface: 287.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs01564960
ENAMINE-ZINC04924929