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CHEMDIV-ZINC06893511

 MMsINC code: MMs01055119
Type: Neutral
Formula: C20H22N2O4S2
SMILES:   S1c2c(NC(=O)C1C)cc(S(=O)(=O)CCC(=O)Nc1cc(C)c(cc1)C)cc2
InChI:   InChI=1/C20H22N2O4S2/c1-12-4-5-15(10-13(12)2)21-19(23)8-9-28(25,26)16-6-7-18-17(11-16)22-20(24)14(3)27-18/h4-7,10-11,14H,8-9H2,1-3H3,(H,21,23)(H,22,24)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.538 g/mol  logS: -6.0513  SlogP: 3.53864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312222  Sterimol/B1: 2.47553  Sterimol/B2: 3.85886  Sterimol/B3: 4.4003
  Sterimol/B4: 7.17204  Sterimol/L: 20.6944 
 
 Surface and Volume Properties
  Accessible surface: 681.996  Positive charged surface: 373.665  Negative charged surface: 308.331  Volume: 374.25
  Hydrophobic surface: 458.764  Hydrophilic surface: 223.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.