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PUBCHEM-ZINC00742218

 MMsINC code: MMs02735642
Type: Neutral
Formula: C20H25N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1cc(ccc1)C)CC1CCCCC1
InChI:   InChI=1/C20H25N3O2S/c1-15-6-5-9-17(12-15)19(25)23(13-16-7-3-2-4-8-16)14-18(24)22-20-21-10-11-26-20/h5-6,9-12,16H,2-4,7-8,13-14H2,1H3,(H,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7546 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: 0.109702  Sterimol/B1: 2.06771  Sterimol/B2: 3.90394  Sterimol/B3: 4.24176
  Sterimol/B4: 11.829  Sterimol/L: 15.2035 
 
 Surface and Volume Properties
  Accessible surface: 636.266  Positive charged surface: 413.807  Negative charged surface: 222.459  Volume: 358.75
  Hydrophobic surface: 551.174  Hydrophilic surface: 85.092
 
 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.