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ENAMINE-ZINC02657083

 MMsINC code: MMs01279712
Type: Neutral
Formula: C27H27N3O3S2
SMILES:   s1c2c(nc1N(C(=O)C1N(S(=O)(=O)CC)Cc3c(C1)cccc3)c1cc(cc(c1)C)C
)cccc2
InChI:   InChI=1/C27H27N3O3S2/c1-4-35(32,33)29-17-21-10-6-5-9-20(21)16-24(29)26(31)30(22-14-18(2)13-19(3)15-22)27-28-23-11-7-8-12-25(23)34-27/h5-15,24H,4,16-17H2,1-3H3/t24-/m1/s1

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Potential Energy
Epot(MMFF94)=135.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.663 g/mol  logS: -7.70255  SlogP: 5.62081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217575  Sterimol/B1: 2.37384  Sterimol/B2: 3.85298  Sterimol/B3: 6.42934
  Sterimol/B4: 11.793  Sterimol/L: 18.4019 
 
 Surface and Volume Properties
  Accessible surface: 766.953  Positive charged surface: 446.154  Negative charged surface: 320.799  Volume: 464.25
  Hydrophobic surface: 683.819  Hydrophilic surface: 83.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.