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PUBCHEM-ZINC04373398

 MMsINC code: MMs03117375
Type: Neutral
Formula: C19H25N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(CC)C)C(=O)C(CC)c1ccccc1
InChI:   InChI=1/C19H25N3O2S/c1-4-14(3)22(13-17(23)21-19-20-11-12-25-19)18(24)16(5-2)15-9-7-6-8-10-15/h6-12,14,16H,4-5,13H2,1-3H3,(H,20,21,23)/t14-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=87.9244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.494 g/mol  logS: -4.52747  SlogP: 3.9025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230482  Sterimol/B1: 2.8795  Sterimol/B2: 4.04456  Sterimol/B3: 4.47666
  Sterimol/B4: 7.37479  Sterimol/L: 13.9223 
 
 Surface and Volume Properties
  Accessible surface: 573.776  Positive charged surface: 379.818  Negative charged surface: 193.959  Volume: 354.5
  Hydrophobic surface: 456.853  Hydrophilic surface: 116.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.