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ENAMINE-ZINC02636033

 MMsINC code: MMs01265653
Type: Neutral
Formula: C27H27N3O5S
SMILES:   S(=O)(=O)(N(Cc1ccc(cc1)C(=O)NNC(=O)Cc1c2c(oc1)cc(cc2)C)C)c1c
cc(cc1)C
InChI:   InChI=1/C27H27N3O5S/c1-18-4-11-23(12-5-18)36(33,34)30(3)16-20-7-9-21(10-8-20)27(32)29-28-26(31)15-22-17-35-25-14-19(2)6-13-24(22)25/h4-14,17H,15-16H2,1-3H3,(H,28,31)(H,29,32)

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Potential Energy
Epot(MMFF94)=105.764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.595 g/mol  logS: -7.7195  SlogP: 4.14041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037914  Sterimol/B1: 3.39009  Sterimol/B2: 3.54432  Sterimol/B3: 5.06355
  Sterimol/B4: 8.47384  Sterimol/L: 24.0376 
 
 Surface and Volume Properties
  Accessible surface: 821.738  Positive charged surface: 474.533  Negative charged surface: 344.168  Volume: 468.25
  Hydrophobic surface: 662.658  Hydrophilic surface: 159.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.