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CHEMBRIDGE-ZINC04755711

 MMsINC code: MMs00785175
Type: Ionized
Formula: C16H11ClN3O4S-
SMILES:   Clc1cc(ccc1)-c1oc(cc1)\C=N\N=C/1\SC(CC(=O)[O-])C(=O)N\1
InChI:   InChI=1/C16H12ClN3O4S/c17-10-3-1-2-9(6-10)12-5-4-11(24-12)8-18-20-16-19-15(23)13(25-16)7-14(21)22/h1-6,8,13H,7H2,(H,21,22)(H,19,20,23)/p-1/b18-8+/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=17.4546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.8 g/mol  logS: -6.46826  SlogP: 1.6615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199258  Sterimol/B1: 2.50474  Sterimol/B2: 2.67139  Sterimol/B3: 3.86605
  Sterimol/B4: 8.37708  Sterimol/L: 19.2683 
 
 Surface and Volume Properties
  Accessible surface: 608.234  Positive charged surface: 263.435  Negative charged surface: 344.799  Volume: 311.375
  Hydrophobic surface: 362.76  Hydrophilic surface: 245.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00785174
CHEMBRIDGE-ZINC04755711