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PUBCHEM-ZINC04607212

 MMsINC code: MMs03140908
Type: Neutral
Formula: C19H33N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)CC(CC(C)(C)C)C)CCC(C)C
InChI:   InChI=1/C19H33N3O2S/c1-14(2)7-9-22(13-16(23)21-18-20-8-10-25-18)17(24)11-15(3)12-19(4,5)6/h8,10,14-15H,7,9,11-13H2,1-6H3,(H,20,21,23)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=97.9125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.558 g/mol  logS: -5.98479  SlogP: 4.4187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121188  Sterimol/B1: 2.33143  Sterimol/B2: 3.77205  Sterimol/B3: 4.02632
  Sterimol/B4: 11.4334  Sterimol/L: 17.1137 
 
 Surface and Volume Properties
  Accessible surface: 679.107  Positive charged surface: 462.666  Negative charged surface: 216.441  Volume: 380.25
  Hydrophobic surface: 482.629  Hydrophilic surface: 196.478
 
 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.