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PUBCHEM-ZINC04513888

 MMsINC code: MMs03127081
Type: Neutral
Formula: C19H31N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C(CCCC)CC)C1CCCCC1
InChI:   InChI=1/C19H31N3O2S/c1-3-5-9-15(4-2)18(24)22(16-10-7-6-8-11-16)14-17(23)21-19-20-12-13-25-19/h12-13,15-16H,3-11,14H2,1-2H3,(H,20,21,23)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=65.5295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.542 g/mol  logS: -5.06784  SlogP: 4.4593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124895  Sterimol/B1: 3.5848  Sterimol/B2: 4.36888  Sterimol/B3: 4.42701
  Sterimol/B4: 7.61999  Sterimol/L: 17.7928 
 
 Surface and Volume Properties
  Accessible surface: 636.989  Positive charged surface: 454.725  Negative charged surface: 182.263  Volume: 369.625
  Hydrophobic surface: 516.225  Hydrophilic surface: 120.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.