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CHEMDIV-ZINC03097316

 MMsINC code: MMs00909697
Type: Neutral
Formula: C30H33N3O2S2
SMILES:   s1c2cc(NC(=O)c3ccc(cc3)C(C)(C)C)ccc2nc1SCC(=O)Nc1c(cccc1CC)C
C
InChI:   InChI=1/C30H33N3O2S2/c1-6-19-9-8-10-20(7-2)27(19)33-26(34)18-36-29-32-24-16-15-23(17-25(24)37-29)31-28(35)21-11-13-22(14-12-21)30(3,4)5/h8-17H,6-7,18H2,1-5H3,(H,31,35)(H,33,34)

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Potential Energy
Epot(MMFF94)=155.835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 531.745 g/mol  logS: -11.0305  SlogP: 7.70164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210203  Sterimol/B1: 2.3787  Sterimol/B2: 3.09785  Sterimol/B3: 4.5075
  Sterimol/B4: 9.11871  Sterimol/L: 27.0613 
 
 Surface and Volume Properties
  Accessible surface: 883.786  Positive charged surface: 509.595  Negative charged surface: 374.19  Volume: 516
  Hydrophobic surface: 668.926  Hydrophilic surface: 214.86
 
 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: 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.