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CHEMBLOCK-ZINC01431460

 MMsINC code: MMs00523956
Type: Neutral
Formula: C17H15ClN4OS
SMILES:   Clc1c2c(sc1C(=O)N1CCN(CC1)c1ncccn1)cccc2
InChI:   InChI=1/C17H15ClN4OS/c18-14-12-4-1-2-5-13(12)24-15(14)16(23)21-8-10-22(11-9-21)17-19-6-3-7-20-17/h1-7H,8-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.853 g/mol  logS: -5.18785  SlogP: 3.3071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629305  Sterimol/B1: 3.52612  Sterimol/B2: 3.82753  Sterimol/B3: 4.53935
  Sterimol/B4: 5.72259  Sterimol/L: 17.208 
 
 Surface and Volume Properties
  Accessible surface: 571.042  Positive charged surface: 357.424  Negative charged surface: 208.598  Volume: 314.875
  Hydrophobic surface: 511.67  Hydrophilic surface: 59.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.