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PUBCHEM-ZINC05721344

 MMsINC code: MMs03358962
Type: Neutral
Formula: C16H12ClN3O3S
SMILES:   Clc1cc(ccc1)-c1oc(cc1)\C=C(/Sc1nc([nH]n1)C)\C(O)=O
InChI:   InChI=1/C16H12ClN3O3S/c1-9-18-16(20-19-9)24-14(15(21)22)8-12-5-6-13(23-12)10-3-2-4-11(17)7-10/h2-8H,1H3,(H,21,22)(H,18,19,20)/b14-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.809 g/mol  logS: -6.81496  SlogP: 4.24432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390824  Sterimol/B1: 3.12486  Sterimol/B2: 4.00948  Sterimol/B3: 4.70517
  Sterimol/B4: 5.45813  Sterimol/L: 19.1516 
 
 Surface and Volume Properties
  Accessible surface: 593.526  Positive charged surface: 293.876  Negative charged surface: 299.65  Volume: 308.375
  Hydrophobic surface: 458.794  Hydrophilic surface: 134.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03358963
PUBCHEM-ZINC05721344