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COMGENEX-ZINC00961093

 MMsINC code: MMs01127932
Type: Neutral
Formula: C15H23Cl2N3O2S
SMILES:   ClC(Cl)C(=O)N(Cc1scc(n1)C(=O)NCC(C)C)CC(C)C
InChI:   InChI=1/C15H23Cl2N3O2S/c1-9(2)5-18-14(21)11-8-23-12(19-11)7-20(6-10(3)4)15(22)13(16)17/h8-10,13H,5-7H2,1-4H3,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.34 g/mol  logS: -3.29831  SlogP: 4.0035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592338  Sterimol/B1: 3.09569  Sterimol/B2: 5.18409  Sterimol/B3: 5.54631
  Sterimol/B4: 6.03197  Sterimol/L: 17.1402 
 
 Surface and Volume Properties
  Accessible surface: 627.309  Positive charged surface: 325.84  Negative charged surface: 301.469  Volume: 341.625
  Hydrophobic surface: 359.527  Hydrophilic surface: 267.782
 
 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.