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PUBCHEM-ZINC01327225

 MMsINC code: MMs02797134
Type: Neutral
Formula: C23H26N4O2S
SMILES:   S=C(Nc1ccccc1C(OC)=O)N1CCC(CC1)c1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C23H26N4O2S/c1-14-12-19-20(13-15(14)2)25-21(24-19)16-8-10-27(11-9-16)23(30)26-18-7-5-4-6-17(18)22(28)29-3/h4-7,12-13,16H,8-11H2,1-3H3,(H,24,25)(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.553 g/mol  logS: -6.61318  SlogP: 4.54274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06252  Sterimol/B1: 2.23216  Sterimol/B2: 4.7416  Sterimol/B3: 6.16761
  Sterimol/B4: 6.70175  Sterimol/L: 20.1136 
 
 Surface and Volume Properties
  Accessible surface: 711.232  Positive charged surface: 475.1  Negative charged surface: 236.132  Volume: 403.125
  Hydrophobic surface: 592.833  Hydrophilic surface: 118.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.