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PUBCHEM-ZINC03203254

 MMsINC code: MMs03007624
Type: Neutral
Formula: C26H25N3O2S
SMILES:   S1\C(=C\c2oc(cc2)-c2ccccc2C)\C(=O)N=C1N1CCN(CC1)c1ccccc1C
InChI:   InChI=1/C26H25N3O2S/c1-18-7-3-5-9-21(18)23-12-11-20(31-23)17-24-25(30)27-26(32-24)29-15-13-28(14-16-29)22-10-6-4-8-19(22)2/h3-12,17H,13-16H2,1-2H3/b24-17+

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Potential Energy
Epot(MMFF94)=173.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.571 g/mol  logS: -7.73117  SlogP: 5.35594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520632  Sterimol/B1: 3.27215  Sterimol/B2: 3.58316  Sterimol/B3: 5.48753
  Sterimol/B4: 7.08985  Sterimol/L: 20.8015 
 
 Surface and Volume Properties
  Accessible surface: 735.187  Positive charged surface: 456.772  Negative charged surface: 278.414  Volume: 429.875
  Hydrophobic surface: 631.39  Hydrophilic surface: 103.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.