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IFLAB-ZINC00427392

 MMsINC code: MMs01978684
Type: Neutral
Formula: C16H18ClN3OS
SMILES:   Clc1ccc(-n2ccnc2SCC(=O)NC2CCCC2)cc1
InChI:   InChI=1/C16H18ClN3OS/c17-12-5-7-14(8-6-12)20-10-9-18-16(20)22-11-15(21)19-13-3-1-2-4-13/h5-10,13H,1-4,11H2,(H,19,21)

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Potential Energy
Epot(MMFF94)=67.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.859 g/mol  logS: -5.19289  SlogP: 3.6766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433794  Sterimol/B1: 2.47984  Sterimol/B2: 4.34114  Sterimol/B3: 5.66119
  Sterimol/B4: 6.10162  Sterimol/L: 17.5335 
 
 Surface and Volume Properties
  Accessible surface: 596.288  Positive charged surface: 364.2  Negative charged surface: 232.088  Volume: 311.75
  Hydrophobic surface: 498.98  Hydrophilic surface: 97.308
 
 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: no related molecules available.