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IBS-ZINC00171188

 MMsINC code: MMs01731074
Type: Ionized
Formula: C11H9N2O3S-
SMILES:   S=C1NC(CC(=O)[O-])C(=O)N1c1ccccc1
InChI:   InChI=1/C11H10N2O3S/c14-9(15)6-8-10(16)13(11(17)12-8)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,17)(H,14,15)/p-1/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.0909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.27 g/mol  logS: -3.23152  SlogP: -0.5837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532706  Sterimol/B1: 2.8733  Sterimol/B2: 3.53722  Sterimol/B3: 3.57179
  Sterimol/B4: 5.47423  Sterimol/L: 14.1721 
 
 Surface and Volume Properties
  Accessible surface: 429.414  Positive charged surface: 195.309  Negative charged surface: 234.105  Volume: 214
  Hydrophobic surface: 224.955  Hydrophilic surface: 204.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01731073
IBS-ZINC00171188