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ASINEX-ZINC00820740

 MMsINC code: MMs00180904
Type: Neutral
Formula: C13H14Cl2N2O4S
SMILES:   ClCCN(S(=O)(=O)c1cc2c([nH]cc2C(O)=O)cc1)CCCl
InChI:   InChI=1/C13H14Cl2N2O4S/c14-3-5-17(6-4-15)22(20,21)9-1-2-12-10(7-9)11(8-16-12)13(18)19/h1-2,7-8,16H,3-6H2,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.237 g/mol  logS: -3.0883  SlogP: 2.3344  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103925  Sterimol/B1: 3.21098  Sterimol/B2: 3.226  Sterimol/B3: 4.89682
  Sterimol/B4: 7.81349  Sterimol/L: 13.0236 
 
 Surface and Volume Properties
  Accessible surface: 546.632  Positive charged surface: 232.387  Negative charged surface: 308.434  Volume: 292.5
  Hydrophobic surface: 207.426  Hydrophilic surface: 339.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00180905
ASINEX-ZINC00820740