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ENAMINE-ZINC07141285

 MMsINC code: MMs01722949
Type: Neutral
Formula: C24H23N3O2S
SMILES:   S(C(C(=O)Nc1ccccc1OCC)c1ccccc1)c1[nH]c2c(n1)cc(cc2)C
InChI:   InChI=1/C24H23N3O2S/c1-3-29-21-12-8-7-11-19(21)25-23(28)22(17-9-5-4-6-10-17)30-24-26-18-14-13-16(2)15-20(18)27-24/h4-15,22H,3H2,1-2H3,(H,25,28)(H,26,27)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.533 g/mol  logS: -8.04356  SlogP: 5.83762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860708  Sterimol/B1: 2.16876  Sterimol/B2: 2.6794  Sterimol/B3: 6.65601
  Sterimol/B4: 8.90946  Sterimol/L: 18.4144 
 
 Surface and Volume Properties
  Accessible surface: 723.213  Positive charged surface: 440.443  Negative charged surface: 282.77  Volume: 402.75
  Hydrophobic surface: 600.816  Hydrophilic surface: 122.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.