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COMGENEX-ZINC00326870

 MMsINC code: MMs01123454
Type: Neutral
Formula: C13H18ClN3O3S
SMILES:   ClC(C(=O)N(CC1OCCC1)CC(=O)Nc1sccn1)C
InChI:   InChI=1/C13H18ClN3O3S/c1-9(14)12(19)17(7-10-3-2-5-20-10)8-11(18)16-13-15-4-6-21-13/h4,6,9-10H,2-3,5,7-8H2,1H3,(H,15,16,18)/t9-,10+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.824 g/mol  logS: -2.91243  SlogP: 2.1364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778912  Sterimol/B1: 2.96911  Sterimol/B2: 3.01134  Sterimol/B3: 3.8
  Sterimol/B4: 7.23147  Sterimol/L: 16.0007 
 
 Surface and Volume Properties
  Accessible surface: 547.957  Positive charged surface: 346.282  Negative charged surface: 201.676  Volume: 290.125
  Hydrophobic surface: 376.885  Hydrophilic surface: 171.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.