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ENAMINE-ZINC02628400

 MMsINC code: MMs01260506
Type: Neutral
Formula: C21H23N3OS
SMILES:   s1c2c(CCCC2)c(-c2[nH]c3c(n2)cccc3)c1NC(=O)C1CCCC1
InChI:   InChI=1/C21H23N3OS/c25-20(13-7-1-2-8-13)24-21-18(14-9-3-6-12-17(14)26-21)19-22-15-10-4-5-11-16(15)23-19/h4-5,10-11,13H,1-3,6-9,12H2,(H,22,23)(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.501 g/mol  logS: -7.08545  SlogP: 5.29884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0369068  Sterimol/B1: 2.57483  Sterimol/B2: 3.2208  Sterimol/B3: 3.33672
  Sterimol/B4: 11.4844  Sterimol/L: 15.5661 
 
 Surface and Volume Properties
  Accessible surface: 628.021  Positive charged surface: 421.893  Negative charged surface: 206.127  Volume: 349.75
  Hydrophobic surface: 587.443  Hydrophilic surface: 40.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.