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ENAMINE-ZINC06244529

 MMsINC code: MMs01660133
Type: Neutral
Formula: C10H11N3O4S2
SMILES:   s1cccc1S(=O)(=O)NC(Cc1nc[nH]c1)C(O)=O
InChI:   InChI=1/C10H11N3O4S2/c14-10(15)8(4-7-5-11-6-12-7)13-19(16,17)9-2-1-3-18-9/h1-3,5-6,8,13H,4H2,(H,11,12)(H,14,15)/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.347 g/mol  logS: -1.77022  SlogP: 0.44537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226261  Sterimol/B1: 3.63315  Sterimol/B2: 3.72169  Sterimol/B3: 4.2331
  Sterimol/B4: 6.07895  Sterimol/L: 11.8763 
 
 Surface and Volume Properties
  Accessible surface: 447.248  Positive charged surface: 242.594  Negative charged surface: 204.654  Volume: 242
  Hydrophobic surface: 230.636  Hydrophilic surface: 216.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.