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OTAVA-ZINC05374892

 MMsINC code: MMs02594889
Type: Ionized
Formula: C19H21N2O4S2-
SMILES:   S1\C(=C/c2ccccc2)\C(=O)N(CCC(=O)NC(CC(C)C)C(=O)[O-])C1=S
InChI:   InChI=1/C19H22N2O4S2/c1-12(2)10-14(18(24)25)20-16(22)8-9-21-17(23)15(27-19(21)26)11-13-6-4-3-5-7-13/h3-7,11-12,14H,8-10H2,1-2H3,(H,20,22)(H,24,25)/p-1/b15-11+/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.519 g/mol  logS: -6.10815  SlogP: 1.5587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697571  Sterimol/B1: 2.43459  Sterimol/B2: 3.92987  Sterimol/B3: 4.72114
  Sterimol/B4: 10.0621  Sterimol/L: 16.9891 
 
 Surface and Volume Properties
  Accessible surface: 681.798  Positive charged surface: 355.352  Negative charged surface: 326.447  Volume: 374.125
  Hydrophobic surface: 400.943  Hydrophilic surface: 280.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs02594888
OTAVA-ZINC05374892