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IFLAB-ZINC02722382

 MMsINC code: MMs02002104
Type: Neutral
Formula: C24H31N3O2S
SMILES:   S=C(N(Cc1cc(OC)c(OC)cc1)CCc1c2cc(ccc2[nH]c1C)C)NCC
InChI:   InChI=1/C24H31N3O2S/c1-6-25-24(30)27(15-18-8-10-22(28-4)23(14-18)29-5)12-11-19-17(3)26-21-9-7-16(2)13-20(19)21/h7-10,13-14,26H,6,11-12,15H2,1-5H3,(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.597 g/mol  logS: -6.05437  SlogP: 5.00741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956138  Sterimol/B1: 2.4444  Sterimol/B2: 3.36031  Sterimol/B3: 5.07897
  Sterimol/B4: 10.7667  Sterimol/L: 17.0302 
 
 Surface and Volume Properties
  Accessible surface: 717.565  Positive charged surface: 492.209  Negative charged surface: 220.782  Volume: 432
  Hydrophobic surface: 598.01  Hydrophilic surface: 119.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.