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ASINEX-ZINC02003378

 MMsINC code: MMs00260477
Type: Neutral
Formula: C7H7ClN2O3S
SMILES:   ClC=1CSC2N(C(=O)C2N)C=1C(O)=O
InChI:   InChI=1/C7H7ClN2O3S/c8-2-1-14-6-3(9)5(11)10(6)4(2)7(12)13/h3,6H,1,9H2,(H,12,13)/t3-,6+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.663 g/mol  logS: -1.91681  SlogP: -0.1273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715642  Sterimol/B1: 2.20192  Sterimol/B2: 2.85912  Sterimol/B3: 2.90522
  Sterimol/B4: 6.60576  Sterimol/L: 11.0951 
 
 Surface and Volume Properties
  Accessible surface: 372.27  Positive charged surface: 170.671  Negative charged surface: 168.553  Volume: 177.75
  Hydrophobic surface: 134.027  Hydrophilic surface: 238.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00260478
ASINEX-ZINC02003378