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ASINEX-ZINC05001682

 MMsINC code: MMs00430967
Type: Neutral
Formula: C15H17ClF3N5OS
SMILES:   Clc1ccc(NC(=O)NCc2nnc(SC)n2C(C)C)cc1C(F)(F)F
InChI:   InChI=1/C15H17ClF3N5OS/c1-8(2)24-12(22-23-14(24)26-3)7-20-13(25)21-9-4-5-11(16)10(6-9)15(17,18)19/h4-6,8H,7H2,1-3H3,(H2,20,21,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.848 g/mol  logS: -5.58882  SlogP: 5.2482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551282  Sterimol/B1: 2.39395  Sterimol/B2: 3.95788  Sterimol/B3: 4.07022
  Sterimol/B4: 6.80798  Sterimol/L: 19.0323 
 
 Surface and Volume Properties
  Accessible surface: 623.236  Positive charged surface: 287.204  Negative charged surface: 336.032  Volume: 335
  Hydrophobic surface: 359.809  Hydrophilic surface: 263.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.