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ANALYTICONDISCOVERY-ZINC05415517

 MMsINC code: MMs00037292
Type: Neutral
Formula: C16H31N3O2S
SMILES:   S(CCNC(=O)CC1CCN(CC1CC)C(=O)NC(C)C)C
InChI:   InChI=1/C16H31N3O2S/c1-5-13-11-19(16(21)18-12(2)3)8-6-14(13)10-15(20)17-7-9-22-4/h12-14H,5-11H2,1-4H3,(H,17,20)(H,18,21)/t13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=28.5063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.509 g/mol  logS: -2.54483  SlogP: 2.3218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657556  Sterimol/B1: 2.41386  Sterimol/B2: 2.58972  Sterimol/B3: 5.15411
  Sterimol/B4: 8.06237  Sterimol/L: 19.5664 
 
 Surface and Volume Properties
  Accessible surface: 632.031  Positive charged surface: 462.446  Negative charged surface: 169.585  Volume: 338.625
  Hydrophobic surface: 464.709  Hydrophilic surface: 167.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.