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PUBCHEM-ZINC05721344

 MMsINC code: MMs03358963
Type: Ionized
Formula: C16H11ClN3O3S-
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)/p-1/b14-8+

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Potential Energy
Epot(MMFF94)=44.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.801 g/mol  logS: -7.07541  SlogP: 2.90962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440855  Sterimol/B1: 3.02485  Sterimol/B2: 3.21223  Sterimol/B3: 4.4434
  Sterimol/B4: 7.53044  Sterimol/L: 17.7219 
 
 Surface and Volume Properties
  Accessible surface: 579.778  Positive charged surface: 243.138  Negative charged surface: 336.639  Volume: 308.375
  Hydrophobic surface: 448.985  Hydrophilic surface: 130.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03358962
PUBCHEM-ZINC05721344