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PUBCHEM-ZINC00323867

 MMsINC code: MMs02654187
Type: Neutral
Formula: C14H21ClN4OS
SMILES:   Clc1nc(SCC(=O)NC(C)C)nc(N2CCCCC2)c1
InChI:   InChI=1/C14H21ClN4OS/c1-10(2)16-13(20)9-21-14-17-11(15)8-12(18-14)19-6-4-3-5-7-19/h8,10H,3-7,9H2,1-2H3,(H,16,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.868 g/mol  logS: -4.77624  SlogP: 2.737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027682  Sterimol/B1: 2.43696  Sterimol/B2: 4.08499  Sterimol/B3: 4.74271
  Sterimol/B4: 5.79711  Sterimol/L: 18.3689 
 
 Surface and Volume Properties
  Accessible surface: 600.485  Positive charged surface: 387.737  Negative charged surface: 212.747  Volume: 304.375
  Hydrophobic surface: 434.386  Hydrophilic surface: 166.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.