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ENAMINE-ZINC03608579

 MMsINC code: MMs01523310
Type: Neutral
Formula: C23H24N2O3S
SMILES:   S(CCC(N1C(=O)c2c(cccc2)C1=O)C(=O)NC1CCCc2c1cccc2)C
InChI:   InChI=1/C23H24N2O3S/c1-29-14-13-20(25-22(27)17-10-4-5-11-18(17)23(25)28)21(26)24-19-12-6-8-15-7-2-3-9-16(15)19/h2-5,7,9-11,19-20H,6,8,12-14H2,1H3,(H,24,26)/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.522 g/mol  logS: -5.96971  SlogP: 3.69357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112382  Sterimol/B1: 2.46923  Sterimol/B2: 3.0208  Sterimol/B3: 5.42366
  Sterimol/B4: 10.2021  Sterimol/L: 15.7778 
 
 Surface and Volume Properties
  Accessible surface: 679.171  Positive charged surface: 389.806  Negative charged surface: 289.365  Volume: 388.75
  Hydrophobic surface: 562.874  Hydrophilic surface: 116.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.