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COMGENEX-ZINC00325545

 MMsINC code: MMs01123220
Type: Neutral
Formula: C18H23N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)c1ccc(cc1)C)CC(C)C)C
InChI:   InChI=1/C18H23N3O2S/c1-12(2)10-21(17(23)15-7-5-13(3)6-8-15)11-16(22)20-18-19-9-14(4)24-18/h5-9,12H,10-11H2,1-4H3,(H,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.467 g/mol  logS: -4.41088  SlogP: 3.49684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697553  Sterimol/B1: 2.00866  Sterimol/B2: 3.17406  Sterimol/B3: 4.03067
  Sterimol/B4: 11.9091  Sterimol/L: 15.5354 
 
 Surface and Volume Properties
  Accessible surface: 620.011  Positive charged surface: 386.395  Negative charged surface: 233.617  Volume: 337.375
  Hydrophobic surface: 501.193  Hydrophilic surface: 118.818
 
 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.