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IBS-ZINC05309976

 MMsINC code: MMs01938093
Type: Neutral
Formula: C15H19ClN4OS
SMILES:   Clc1cc2[nH]c(SCC(=O)NC3CCC(CC3)C)nc2nc1
InChI:   InChI=1/C15H19ClN4OS/c1-9-2-4-11(5-3-9)18-13(21)8-22-15-19-12-6-10(16)7-17-14(12)20-15/h6-7,9,11H,2-5,8H2,1H3,(H,18,21)(H,17,19,20)/t9-,11+

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Potential Energy
Epot(MMFF94)=40.0116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.863 g/mol  logS: -6.29986  SlogP: 3.3983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466592  Sterimol/B1: 2.1242  Sterimol/B2: 3.07297  Sterimol/B3: 4.7058
  Sterimol/B4: 6.74924  Sterimol/L: 18.3251 
 
 Surface and Volume Properties
  Accessible surface: 586.565  Positive charged surface: 359.524  Negative charged surface: 227.041  Volume: 305.5
  Hydrophobic surface: 419.663  Hydrophilic surface: 166.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.