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PUBCHEM-ZINC06656190

 MMsINC code: MMs03835904
Type: Neutral
Formula: C20H27N3O3S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)CCc1ccccc1)CCCOCC)C
InChI:   InChI=1/C20H27N3O3S/c1-3-26-13-7-12-23(14-18(24)22-20-21-16(2)15-27-20)19(25)11-10-17-8-5-4-6-9-17/h4-6,8-9,15H,3,7,10-14H2,1-2H3,(H,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.52 g/mol  logS: -3.82122  SlogP: 3.27799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643828  Sterimol/B1: 2.15255  Sterimol/B2: 3.76669  Sterimol/B3: 3.84868
  Sterimol/B4: 12.0381  Sterimol/L: 18.7253 
 
 Surface and Volume Properties
  Accessible surface: 734.401  Positive charged surface: 481.39  Negative charged surface: 253.011  Volume: 384.375
  Hydrophobic surface: 608.494  Hydrophilic surface: 125.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.