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CHEMDIV-ZINC03018088

 MMsINC code: MMs00902523
Type: Neutral
Formula: C18H17N3O2S
SMILES:   s1c2CCCc2c2c1N=CN(CC(=O)NCc1ccccc1)C2=O
InChI:   InChI=1/C18H17N3O2S/c22-15(19-9-12-5-2-1-3-6-12)10-21-11-20-17-16(18(21)23)13-7-4-8-14(13)24-17/h1-3,5-6,11H,4,7-10H2,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.419 g/mol  logS: -4.46081  SlogP: 2.93514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296832  Sterimol/B1: 3.05174  Sterimol/B2: 3.47962  Sterimol/B3: 3.55606
  Sterimol/B4: 5.82031  Sterimol/L: 18.6015 
 
 Surface and Volume Properties
  Accessible surface: 597.409  Positive charged surface: 374.232  Negative charged surface: 223.177  Volume: 313.125
  Hydrophobic surface: 482.993  Hydrophilic surface: 114.416
 
 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.