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PUBCHEM-ZINC06778156

 MMsINC code: MMs03858430
Type: Neutral
Formula: C20H35N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)CC(CC(C)(C)C)C)CCCCC)C
InChI:   InChI=1/C20H35N3O2S/c1-7-8-9-10-23(18(25)11-15(2)12-20(4,5)6)14-17(24)22-19-21-13-16(3)26-19/h13,15H,7-12,14H2,1-6H3,(H,21,22,24)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=91.1372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.585 g/mol  logS: -6.29818  SlogP: 4.87122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703139  Sterimol/B1: 2.27584  Sterimol/B2: 2.77336  Sterimol/B3: 4.67102
  Sterimol/B4: 12.467  Sterimol/L: 18.9093 
 
 Surface and Volume Properties
  Accessible surface: 725.116  Positive charged surface: 510.742  Negative charged surface: 214.374  Volume: 399.125
  Hydrophobic surface: 554.824  Hydrophilic surface: 170.292
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.