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SIAL-ZINC02750018

 MMsINC code: MMs03914771
Type: Ionized
Formula: C10H9N2O4S-
SMILES:   S1CC(NC1c1ccccc1[N+](=O)[O-])C(=O)[O-]
InChI:   InChI=1/C10H10N2O4S/c13-10(14)7-5-17-9(11-7)6-3-1-2-4-8(6)12(15)16/h1-4,7,9,11H,5H2,(H,13,14)/p-1/t7-,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.258 g/mol  logS: -3.19335  SlogP: 0.1438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108592  Sterimol/B1: 2.56535  Sterimol/B2: 3.55731  Sterimol/B3: 3.80796
  Sterimol/B4: 6.65951  Sterimol/L: 12.4247 
 
 Surface and Volume Properties
  Accessible surface: 425.091  Positive charged surface: 184.037  Negative charged surface: 241.055  Volume: 208.125
  Hydrophobic surface: 212.401  Hydrophilic surface: 212.69
 
 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:


MMs03914770
SIAL-ZINC02750018