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COMGENEX-ZINC04765868

 MMsINC code: MMs01159242
Type: Neutral
Formula: C17H20FN3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)c1ccc(F)cc1)CCCC)C
InChI:   InChI=1/C17H20FN3O2S/c1-3-4-9-21(16(23)13-5-7-14(18)8-6-13)11-15(22)20-17-19-10-12(2)24-17/h5-8,10H,3-4,9,11H2,1-2H3,(H,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.43 g/mol  logS: -4.54539  SlogP: 3.47162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619986  Sterimol/B1: 2.38538  Sterimol/B2: 3.15818  Sterimol/B3: 4.04186
  Sterimol/B4: 10.1767  Sterimol/L: 16.4761 
 
 Surface and Volume Properties
  Accessible surface: 611.329  Positive charged surface: 365.436  Negative charged surface: 245.893  Volume: 323
  Hydrophobic surface: 508.129  Hydrophilic surface: 103.2
 
 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.