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IBS-ZINC02346340

 MMsINC code: MMs01838905
Type: Neutral
Formula: C26H23N3O2S
SMILES:   S(C)c1ccc(cc1)C1N(CCc2ccccc2)C(=O)c2n[nH]c(c12)-c1ccccc1O
InChI:   InChI=1/C26H23N3O2S/c1-32-19-13-11-18(12-14-19)25-22-23(20-9-5-6-10-21(20)30)27-28-24(22)26(31)29(25)16-15-17-7-3-2-4-8-17/h2-14,25,30H,15-16H2,1H3,(H,27,28)/t25-/m0/s1

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Potential Energy
Epot(MMFF94)=138.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.555 g/mol  logS: -6.78828  SlogP: 5.38757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16147  Sterimol/B1: 2.55237  Sterimol/B2: 3.84584  Sterimol/B3: 5.37416
  Sterimol/B4: 10.9163  Sterimol/L: 17.2367 
 
 Surface and Volume Properties
  Accessible surface: 701.484  Positive charged surface: 398.85  Negative charged surface: 302.634  Volume: 423
  Hydrophobic surface: 533.54  Hydrophilic surface: 167.944
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.