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ANALYTICONDISCOVERY-ZINC03840665

 MMsINC code: MMs00027494
Type: Neutral
Formula: C23H32N2O3S2
SMILES:   s1c2CC3(C(C(O)C(CC3)C(C(=O)NCCOC)C)C(c2nc1-c1ccsc1)C)C
InChI:   InChI=1/C23H32N2O3S2/c1-13(21(27)24-8-9-28-4)16-5-7-23(3)11-17-19(14(2)18(23)20(16)26)25-22(30-17)15-6-10-29-12-15/h6,10,12-14,16,18,20,26H,5,7-9,11H2,1-4H3,(H,24,27)/t13-,14-,16-,18+,20-,23-/m0/s1

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Potential Energy
Epot(MMFF94)=112.742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.652 g/mol  logS: -5.12683  SlogP: 4.32327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361574  Sterimol/B1: 2.15205  Sterimol/B2: 2.87533  Sterimol/B3: 4.10254
  Sterimol/B4: 7.00799  Sterimol/L: 23.2133 
 
 Surface and Volume Properties
  Accessible surface: 714.863  Positive charged surface: 462.262  Negative charged surface: 252.601  Volume: 426.25
  Hydrophobic surface: 592.931  Hydrophilic surface: 121.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.