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ENAMINE-ZINC05127173

 MMsINC code: MMs01590550
Type: Neutral
Formula: C21H28N2O3S
SMILES:   S(=O)(=O)(NNC(=O)C12CC3CC(C1)CC(C2)C3)c1cc2CCCCc2cc1
InChI:   InChI=1/C21H28N2O3S/c24-20(21-11-14-7-15(12-21)9-16(8-14)13-21)22-23-27(25,26)19-6-5-17-3-1-2-4-18(17)10-19/h5-6,10,14-16,23H,1-4,7-9,11-13H2,(H,22,24)/t14-,15+,16-,21-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.532 g/mol  logS: -7.0641  SlogP: 3.09124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098463  Sterimol/B1: 3.46562  Sterimol/B2: 3.97658  Sterimol/B3: 4.5783
  Sterimol/B4: 7.3968  Sterimol/L: 15.3869 
 
 Surface and Volume Properties
  Accessible surface: 609.418  Positive charged surface: 410.168  Negative charged surface: 199.249  Volume: 359
  Hydrophobic surface: 494.049  Hydrophilic surface: 115.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.