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PUBCHEM-ZINC04457700

 MMsINC code: MMs03122064
Type: Neutral
Formula: C20H25N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1ccc(cc1)C)CC1CCCCC1
InChI:   InChI=1/C20H25N3O2S/c1-15-7-9-17(10-8-15)19(25)23(13-16-5-3-2-4-6-16)14-18(24)22-20-21-11-12-26-20/h7-12,16H,2-6,13-14H2,1H3,(H,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.505 g/mol  logS: -5.54111  SlogP: 4.11272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775246  Sterimol/B1: 2.45115  Sterimol/B2: 2.65014  Sterimol/B3: 4.48573
  Sterimol/B4: 11.3135  Sterimol/L: 15.2263 
 
 Surface and Volume Properties
  Accessible surface: 636.171  Positive charged surface: 414.237  Negative charged surface: 221.933  Volume: 357.625
  Hydrophobic surface: 550.154  Hydrophilic surface: 86.017
 
 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.