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COMGENEX-ZINC04735275

 MMsINC code: MMs01156556
Type: Neutral
Formula: C17H28ClN3O2S
SMILES:   ClCCCC(=O)N(Cc1scc(n1)C(=O)NCC(C)C)CC(C)C
InChI:   InChI=1/C17H28ClN3O2S/c1-12(2)8-19-17(23)14-11-24-15(20-14)10-21(9-13(3)4)16(22)6-5-7-18/h11-13H,5-10H2,1-4H3,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.949 g/mol  logS: -2.73599  SlogP: 3.7989  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0634854  Sterimol/B1: 2.98395  Sterimol/B2: 4.16917  Sterimol/B3: 6.17682
  Sterimol/B4: 7.42611  Sterimol/L: 17.1299 
 
 Surface and Volume Properties
  Accessible surface: 664.562  Positive charged surface: 408.739  Negative charged surface: 255.823  Volume: 364.75
  Hydrophobic surface: 443.713  Hydrophilic surface: 220.849
 
 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.