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ENAMINE-ZINC06566984

 MMsINC code: MMs01675951
Type: Neutral
Formula: C24H23N3OS
SMILES:   s1c2c(CCCC2)c(-c2[nH]c3c(n2)cccc3)c1NC(=O)c1cccc(C)c1C
InChI:   InChI=1/C24H23N3OS/c1-14-8-7-10-16(15(14)2)23(28)27-24-21(17-9-3-6-13-20(17)29-24)22-25-18-11-4-5-12-19(18)26-22/h4-5,7-8,10-12H,3,6,9,13H2,1-2H3,(H,25,26)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.534 g/mol  logS: -8.46189  SlogP: 6.03928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138655  Sterimol/B1: 2.94872  Sterimol/B2: 2.9854  Sterimol/B3: 5.56077
  Sterimol/B4: 8.61431  Sterimol/L: 16.6648 
 
 Surface and Volume Properties
  Accessible surface: 657.496  Positive charged surface: 399.626  Negative charged surface: 257.87  Volume: 384.75
  Hydrophobic surface: 621.667  Hydrophilic surface: 35.829
 
 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.