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NCID-ZINC01682615

 MMsINC code: MMs02316280
Type: Ionized
Formula: C12H12NO4S2-
SMILES:   S1CCSC1(CCC(=O)[O-])c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C12H13NO4S2/c14-11(15)4-5-12(18-6-7-19-12)9-2-1-3-10(8-9)13(16)17/h1-3,8H,4-7H2,(H,14,15)/p-1

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Potential Energy
Epot(MMFF94)=58.9583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.363 g/mol  logS: -4.67721  SlogP: 2.0692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145898  Sterimol/B1: 2.28574  Sterimol/B2: 3.47178  Sterimol/B3: 4.93843
  Sterimol/B4: 6.76885  Sterimol/L: 12.9324 
 
 Surface and Volume Properties
  Accessible surface: 473.678  Positive charged surface: 215.749  Negative charged surface: 257.929  Volume: 249.875
  Hydrophobic surface: 242.763  Hydrophilic surface: 230.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs02316279
NCID-ZINC01682615