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IFLAB-ZINC00151925

 MMsINC code: MMs01976611
Type: Neutral
Formula: C13H17ClN4S
SMILES:   Clc1ccccc1-c1nnc(SCCC(C)C)n1N
InChI:   InChI=1/C13H17ClN4S/c1-9(2)7-8-19-13-17-16-12(18(13)15)10-5-3-4-6-11(10)14/h3-6,9H,7-8,15H2,1-2H3

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Potential Energy
Epot(MMFF94)=55.0001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.826 g/mol  logS: -6.56582  SlogP: 3.4505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228156  Sterimol/B1: 2.74309  Sterimol/B2: 3.30892  Sterimol/B3: 3.44634
  Sterimol/B4: 5.40377  Sterimol/L: 17.6864 
 
 Surface and Volume Properties
  Accessible surface: 537.663  Positive charged surface: 297.696  Negative charged surface: 239.968  Volume: 276.625
  Hydrophobic surface: 373.38  Hydrophilic surface: 164.283
 
 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.