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COMGENEX-ZINC04762419

 MMsINC code: MMs01158657
Type: Neutral
Formula: C18H31N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(CC)C)C(=O)CC(CC(C)(C)C)C
InChI:   InChI=1/C18H31N3O2S/c1-7-14(3)21(12-15(22)20-17-19-8-9-24-17)16(23)10-13(2)11-18(4,5)6/h8-9,13-14H,7,10-12H2,1-6H3,(H,19,20,22)/t13-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=98.9668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.531 g/mol  logS: -5.28156  SlogP: 4.1711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882167  Sterimol/B1: 2.50452  Sterimol/B2: 2.83657  Sterimol/B3: 4.95763
  Sterimol/B4: 9.92525  Sterimol/L: 17.5414 
 
 Surface and Volume Properties
  Accessible surface: 631.613  Positive charged surface: 422.779  Negative charged surface: 208.833  Volume: 360.375
  Hydrophobic surface: 452.99  Hydrophilic surface: 178.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.