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OTAVA-ZINC05374841

 MMsINC code: MMs02594841
Type: Ionized
Formula: C18H19N2O4S2-
SMILES:   S1\C(=C\c2ccccc2)\C(=O)N(CC(=O)NC(C(CC)C)C(=O)[O-])C1=S
InChI:   InChI=1/C18H20N2O4S2/c1-3-11(2)15(17(23)24)19-14(21)10-20-16(22)13(26-18(20)25)9-12-7-5-4-6-8-12/h4-9,11,15H,3,10H2,1-2H3,(H,19,21)(H,23,24)/p-1/b13-9-/t11-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.492 g/mol  logS: -5.91278  SlogP: 1.1686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529929  Sterimol/B1: 2.10096  Sterimol/B2: 3.82026  Sterimol/B3: 4.59217
  Sterimol/B4: 8.64907  Sterimol/L: 18.234 
 
 Surface and Volume Properties
  Accessible surface: 653.835  Positive charged surface: 330.458  Negative charged surface: 323.377  Volume: 354.625
  Hydrophobic surface: 374.16  Hydrophilic surface: 279.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02594840
OTAVA-ZINC05374841