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COMGENEX-ZINC04406281

 MMsINC code: MMs01136436
Type: Neutral
Formula: C16H25N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C1CCCC1)CCC(C)C
InChI:   InChI=1/C16H25N3O2S/c1-12(2)7-9-19(15(21)13-5-3-4-6-13)11-14(20)18-16-17-8-10-22-16/h8,10,12-13H,3-7,9,11H2,1-2H3,(H,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.461 g/mol  logS: -4.02364  SlogP: 3.1465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842372  Sterimol/B1: 2.97599  Sterimol/B2: 3.81735  Sterimol/B3: 3.95396
  Sterimol/B4: 8.42971  Sterimol/L: 15.132 
 
 Surface and Volume Properties
  Accessible surface: 589.953  Positive charged surface: 413.456  Negative charged surface: 176.497  Volume: 320.75
  Hydrophobic surface: 465.517  Hydrophilic surface: 124.436
 
 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.