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ENAMINE-ZINC03190273

 MMsINC code: MMs01300882
Type: Neutral
Formula: C31H34N2O3S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)Nc1ccc(cc1)C12CC3(CC(C1)CC(C2
)C3)c1ccccc1
InChI:   InChI=1/C31H34N2O3S/c1-33(2)37(35,36)28-14-8-24(9-15-28)29(34)32-27-12-10-26(11-13-27)31-19-22-16-23(20-31)18-30(17-22,21-31)25-6-4-3-5-7-25/h3-15,22-23H,16-21H2,1-2H3,(H,32,34)/t22-,23+,30+,31-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.69 g/mol  logS: -9.57537  SlogP: 5.9788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319484  Sterimol/B1: 3.72578  Sterimol/B2: 4.03514  Sterimol/B3: 4.10439
  Sterimol/B4: 7.59377  Sterimol/L: 23.2129 
 
 Surface and Volume Properties
  Accessible surface: 801.294  Positive charged surface: 515.885  Negative charged surface: 285.409  Volume: 493
  Hydrophobic surface: 706.404  Hydrophilic surface: 94.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.