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PUBCHEM-ZINC00723472

 MMsINC code: MMs02733346
Type: Neutral
Formula: C25H29ClN2O3S
SMILES:   ClC12CC3(CC(C1)CC(C3)C2)c1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2
)cc1
InChI:   InChI=1/C25H29ClN2O3S/c1-28(2)32(30,31)22-9-3-19(4-10-22)23(29)27-21-7-5-20(6-8-21)24-12-17-11-18(13-24)15-25(26,14-17)16-24/h3-10,17-18H,11-16H2,1-2H3,(H,27,29)/t17-,18+,24+,25-

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Potential Energy
Epot(MMFF94)=113.576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.037 g/mol  logS: -6.56801  SlogP: 5.4383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395185  Sterimol/B1: 2.16223  Sterimol/B2: 3.74011  Sterimol/B3: 4.47626
  Sterimol/B4: 5.98463  Sterimol/L: 20.8448 
 
 Surface and Volume Properties
  Accessible surface: 722.447  Positive charged surface: 453.572  Negative charged surface: 268.874  Volume: 431.5
  Hydrophobic surface: 570.128  Hydrophilic surface: 152.319
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.