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COMGENEX-ZINC00326847

 MMsINC code: MMs01123450
Type: Neutral
Formula: C15H22ClN3O2S
SMILES:   ClC(C(=O)N(CC1CCCCC1)CC(=O)Nc1sccn1)C
InChI:   InChI=1/C15H22ClN3O2S/c1-11(16)14(21)19(9-12-5-3-2-4-6-12)10-13(20)18-15-17-7-8-22-15/h7-8,11-12H,2-6,9-10H2,1H3,(H,17,18,20)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.879 g/mol  logS: -4.39178  SlogP: 3.5377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712918  Sterimol/B1: 2.94709  Sterimol/B2: 3.0416  Sterimol/B3: 3.71231
  Sterimol/B4: 7.27947  Sterimol/L: 16.6383 
 
 Surface and Volume Properties
  Accessible surface: 570.248  Positive charged surface: 357.713  Negative charged surface: 212.535  Volume: 315.5
  Hydrophobic surface: 408.894  Hydrophilic surface: 161.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.