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CHEMBLOCK-ZINC04357726

 MMsINC code: MMs00548966
Type: Ionized
Formula: C11H11N2O4S-
SMILES:   S1CC(NC1c1cc([N+](=O)[O-])ccc1C)C(=O)[O-]
InChI:   InChI=1/C11H12N2O4S/c1-6-2-3-7(13(16)17)4-8(6)10-12-9(5-18-10)11(14)15/h2-4,9-10,12H,5H2,1H3,(H,14,15)/p-1/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=65.5491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.285 g/mol  logS: -3.66727  SlogP: 0.45222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895822  Sterimol/B1: 2.15212  Sterimol/B2: 3.75608  Sterimol/B3: 3.98933
  Sterimol/B4: 8.20431  Sterimol/L: 12.9673 
 
 Surface and Volume Properties
  Accessible surface: 447.794  Positive charged surface: 193.734  Negative charged surface: 254.06  Volume: 225.375
  Hydrophobic surface: 233.02  Hydrophilic surface: 214.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00548965
CHEMBLOCK-ZINC04357726