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IFLAB-ZINC01789704

 MMsINC code: MMs01986360
Type: Neutral
Formula: C13H17ClN4S
SMILES:   Clc1ccccc1-c1nnc(SCCCCC)n1N
InChI:   InChI=1/C13H17ClN4S/c1-2-3-6-9-19-13-17-16-12(18(13)15)10-7-4-5-8-11(10)14/h4-5,7-8H,2-3,6,9,15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.826 g/mol  logS: -6.56582  SlogP: 3.5946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200231  Sterimol/B1: 2.55094  Sterimol/B2: 3.24566  Sterimol/B3: 4.17949
  Sterimol/B4: 4.63705  Sterimol/L: 18.9959 
 
 Surface and Volume Properties
  Accessible surface: 553.246  Positive charged surface: 320.404  Negative charged surface: 232.842  Volume: 276.625
  Hydrophobic surface: 405.603  Hydrophilic surface: 147.643
 
 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.