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NANOSIN-ZINC01883717

 MMsINC code: MMs02199767
Type: Neutral
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)=91.4779 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: 0.00615601  Sterimol/B1: 2.14329  Sterimol/B2: 3.19049  Sterimol/B3: 3.49467
  Sterimol/B4: 5.12027  Sterimol/L: 19.4407 
 
 Surface and Volume Properties
  Accessible surface: 555.699  Positive charged surface: 246.595  Negative charged surface: 309.104  Volume: 283.25
  Hydrophobic surface: 446.925  Hydrophilic surface: 108.774
 
 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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Ions/Tautomers related molecules


MMs02199768
NANOSIN-ZINC01883717