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PUBCHEM-ZINC04781658

 MMsINC code: MMs03170764
Type: Neutral
Formula: C23H28N2O3S
SMILES:   s1c2c(cc1)C(N(CC2)C(=O)CN(C(=O)C1CCC1)CCOC)c1ccccc1
InChI:   InChI=1/C23H28N2O3S/c1-28-14-13-24(23(27)18-8-5-9-18)16-21(26)25-12-10-20-19(11-15-29-20)22(25)17-6-3-2-4-7-17/h2-4,6-7,11,15,18,22H,5,8-10,12-14,16H2,1H3/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=141.531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.554 g/mol  logS: -4.21676  SlogP: 3.59277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264984  Sterimol/B1: 2.78171  Sterimol/B2: 4.4229  Sterimol/B3: 5.58243
  Sterimol/B4: 8.37498  Sterimol/L: 16.3644 
 
 Surface and Volume Properties
  Accessible surface: 660.62  Positive charged surface: 368.642  Negative charged surface: 155.736  Volume: 401
  Hydrophobic surface: 642.018  Hydrophilic surface: 18.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.