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OTAVA-ZINC05552897

 MMsINC code: MMs02601174
Type: Neutral
Formula: C20H24N2O4S2
SMILES:   S1\C(=C\c2ccc(cc2)C)\C(=O)N(CCC(=O)NC(CC(C)C)C(O)=O)C1=S
InChI:   InChI=1/C20H24N2O4S2/c1-12(2)10-15(19(25)26)21-17(23)8-9-22-18(24)16(28-20(22)27)11-14-6-4-13(3)5-7-14/h4-7,11-12,15H,8-10H2,1-3H3,(H,21,23)(H,25,26)/b16-11+/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.554 g/mol  logS: -6.32162  SlogP: 3.20182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692396  Sterimol/B1: 2.19105  Sterimol/B2: 2.81455  Sterimol/B3: 4.92503
  Sterimol/B4: 11.0069  Sterimol/L: 16.5807 
 
 Surface and Volume Properties
  Accessible surface: 710.465  Positive charged surface: 386.604  Negative charged surface: 323.862  Volume: 388.375
  Hydrophobic surface: 425.128  Hydrophilic surface: 285.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02601175
OTAVA-ZINC05552897