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CHEMBRIDGE-ZINC03878909

 MMsINC code: MMs00756046
Type: Neutral
Formula: C22H32N2O2S
SMILES:   S=C(Nc1ccccc1)NCC(O)COCCC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C22H32N2O2S/c25-20(14-23-21(27)24-19-4-2-1-3-5-19)15-26-7-6-22-11-16-8-17(12-22)10-18(9-16)13-22/h1-5,16-18,20,25H,6-15H2,(H2,23,24,27)/t16-,17+,18-,20-,22+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.576 g/mol  logS: -7.44477  SlogP: 3.957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328256  Sterimol/B1: 3.16441  Sterimol/B2: 3.77525  Sterimol/B3: 4.09819
  Sterimol/B4: 4.72244  Sterimol/L: 22.1565 
 
 Surface and Volume Properties
  Accessible surface: 688.463  Positive charged surface: 494.183  Negative charged surface: 194.281  Volume: 386.625
  Hydrophobic surface: 551.96  Hydrophilic surface: 136.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.