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IBS-ZINC05100558

 MMsINC code: MMs01922627
Type: Neutral
Formula: C18H15ClN4OS
SMILES:   Clc1ccc(N2c3n(-c4sc5CCC(Cc5c4C2=O)C)cnn3)cc1
InChI:   InChI=1/C18H15ClN4OS/c1-10-2-7-14-13(8-10)15-16(24)23(12-5-3-11(19)4-6-12)18-21-20-9-22(18)17(15)25-14/h3-6,9-10H,2,7-8H2,1H3/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.864 g/mol  logS: -6.64868  SlogP: 4.39884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624868  Sterimol/B1: 2.3877  Sterimol/B2: 3.47626  Sterimol/B3: 3.79272
  Sterimol/B4: 8.88453  Sterimol/L: 15.9868 
 
 Surface and Volume Properties
  Accessible surface: 579.637  Positive charged surface: 307.255  Negative charged surface: 272.382  Volume: 321
  Hydrophobic surface: 484.148  Hydrophilic surface: 95.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.