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NANOSIN-ZINC01883717

 MMsINC code: MMs02199768
Type: Tautomer
Formula: C16H12ClN3S
SMILES:   Clc1ccc(cc1)\C=N/C=1SC=C(NN=1)c1ccccc1
InChI:   InChI=1/C16H12ClN3S/c17-14-8-6-12(7-9-14)10-18-16-20-19-15(11-21-16)13-4-2-1-3-5-13/h1-11,19H/b18-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.812 g/mol  logS: -5.10641  SlogP: 4.3649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674716  Sterimol/B1: 3.17517  Sterimol/B2: 4.28634  Sterimol/B3: 4.33155
  Sterimol/B4: 6.67903  Sterimol/L: 13.8289 
 
 Surface and Volume Properties
  Accessible surface: 530.628  Positive charged surface: 233.64  Negative charged surface: 296.988  Volume: 283
  Hydrophobic surface: 432.138  Hydrophilic surface: 98.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02199767
NANOSIN-ZINC01883717