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PUBCHEM-ZINC06871238

 MMsINC code: MMs03884704
Type: Neutral
Formula: C24H21N3O2S
SMILES:   s1c(ccc1C(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3)-c1c(noc1C)C
InChI:   InChI=1/C24H21N3O2S/c1-4-27-19-8-6-5-7-17(19)18-13-16(9-10-20(18)27)25-24(28)22-12-11-21(30-22)23-14(2)26-29-15(23)3/h5-13H,4H2,1-3H3,(H,25,28)

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Potential Energy
Epot(MMFF94)=93.0561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.517 g/mol  logS: -7.18765  SlogP: 6.66644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302882  Sterimol/B1: 2.47462  Sterimol/B2: 2.76419  Sterimol/B3: 4.6414
  Sterimol/B4: 8.10817  Sterimol/L: 19.2623 
 
 Surface and Volume Properties
  Accessible surface: 701.816  Positive charged surface: 367.208  Negative charged surface: 322.627  Volume: 397.25
  Hydrophobic surface: 612.92  Hydrophilic surface: 88.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.