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PUBCHEM-ZINC06159788

 MMsINC code: MMs03570879
Type: Neutral
Formula: C19H27N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C12CC3CC(C1)CC(C2)C3)C(C)C
InChI:   InChI=1/C19H27N3O2S/c1-12(2)22(11-16(23)21-18-20-3-4-25-18)17(24)19-8-13-5-14(9-19)7-15(6-13)10-19/h3-4,12-15H,5-11H2,1-2H3,(H,20,21,23)/t13-,14+,15-,19-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.51 g/mol  logS: -5.17721  SlogP: 3.535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206826  Sterimol/B1: 2.46172  Sterimol/B2: 3.12773  Sterimol/B3: 4.55006
  Sterimol/B4: 9.2156  Sterimol/L: 13.8338 
 
 Surface and Volume Properties
  Accessible surface: 569.842  Positive charged surface: 409.75  Negative charged surface: 160.092  Volume: 336.375
  Hydrophobic surface: 471.389  Hydrophilic surface: 98.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.