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CHEMDIV-ZINC03650556

 MMsINC code: MMs00914011
Type: Neutral
Formula: C27H28N4O5S2
SMILES:   s1c2N=CN(CC(=O)Nc3ccc(Oc4ccccc4)cc3)C(=O)c2c(S(=O)(=O)N2CCC(
CC2)C)c1C
InChI:   InChI=1/C27H28N4O5S2/c1-18-12-14-31(15-13-18)38(34,35)25-19(2)37-26-24(25)27(33)30(17-28-26)16-23(32)29-20-8-10-22(11-9-20)36-21-6-4-3-5-7-21/h3-11,17-18H,12-16H2,1-2H3,(H,29,32)

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Potential Energy
Epot(MMFF94)=118.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 552.676 g/mol  logS: -7.22221  SlogP: 5.02372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536962  Sterimol/B1: 2.30374  Sterimol/B2: 4.08211  Sterimol/B3: 4.8326
  Sterimol/B4: 9.03327  Sterimol/L: 22.5199 
 
 Surface and Volume Properties
  Accessible surface: 817.477  Positive charged surface: 492.008  Negative charged surface: 325.469  Volume: 491.5
  Hydrophobic surface: 664.947  Hydrophilic surface: 152.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.