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CHEMSTAR-ZINC04554729

 MMsINC code: MMs01118324
Type: Tautomer
Formula: C15H16ClN3OS
SMILES:   Clc1ccc(NC(=O)C2=C3C(SC2=N)CN(CC3)C)cc1
InChI:   InChI=1/C15H16ClN3OS/c1-19-7-6-11-12(8-19)21-14(17)13(11)15(20)18-10-4-2-9(16)3-5-10/h2-5,12,17H,6-8H2,1H3,(H,18,20)/b17-14-/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.832 g/mol  logS: -4.5037  SlogP: 3.00327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545545  Sterimol/B1: 2.50068  Sterimol/B2: 2.8648  Sterimol/B3: 3.85393
  Sterimol/B4: 6.60898  Sterimol/L: 16.2782 
 
 Surface and Volume Properties
  Accessible surface: 519.569  Positive charged surface: 311.672  Negative charged surface: 207.897  Volume: 285.375
  Hydrophobic surface: 394.646  Hydrophilic surface: 124.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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:


MMs01118323
CHEMSTAR-ZINC04554729