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ENAMINE-ZINC06111299

 MMsINC code: MMs01656636
Type: Neutral
Formula: C21H23N3O2S
SMILES:   s1c2CCCc2c2c1N=CN(CC(=O)NC(CCc1ccccc1)C)C2=O
InChI:   InChI=1/C21H23N3O2S/c1-14(10-11-15-6-3-2-4-7-15)23-18(25)12-24-13-22-20-19(21(24)26)16-8-5-9-17(16)27-20/h2-4,6-7,13-14H,5,8-12H2,1H3,(H,23,25)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.5 g/mol  logS: -5.05126  SlogP: 3.48981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397151  Sterimol/B1: 2.16852  Sterimol/B2: 3.57473  Sterimol/B3: 3.83896
  Sterimol/B4: 7.37026  Sterimol/L: 20.7353 
 
 Surface and Volume Properties
  Accessible surface: 667.924  Positive charged surface: 429.522  Negative charged surface: 238.402  Volume: 367.25
  Hydrophobic surface: 549.399  Hydrophilic surface: 118.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.