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PUBCHEM-ZINC04647218

 MMsINC code: MMs03145316
Type: Neutral
Formula: C25H31N3O3S
SMILES:   S1(=O)(=O)NC(=Nc2c1cccc2)CC1(CCCC1)CC(=O)NC(CCc1ccccc1)C
InChI:   InChI=1/C25H31N3O3S/c1-19(13-14-20-9-3-2-4-10-20)26-24(29)18-25(15-7-8-16-25)17-23-27-21-11-5-6-12-22(21)32(30,31)28-23/h2-6,9-12,19H,7-8,13-18H2,1H3,(H,26,29)(H,27,28)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=61.8148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.607 g/mol  logS: -6.53856  SlogP: 4.48657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147591  Sterimol/B1: 1.969  Sterimol/B2: 4.52597  Sterimol/B3: 4.92619
  Sterimol/B4: 11.6708  Sterimol/L: 16.5869 
 
 Surface and Volume Properties
  Accessible surface: 740.594  Positive charged surface: 445.823  Negative charged surface: 294.771  Volume: 435
  Hydrophobic surface: 603.592  Hydrophilic surface: 137.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.