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IFLAB-ZINC01805103

 MMsINC code: MMs01987009
Type: Neutral
Formula: C18H18N2O3S2
SMILES:   S1\C(=C\c2c3c([nH]c2)cccc3)\C(=O)N(C(CC(C)C)C(O)=O)C1=S
InChI:   InChI=1/C18H18N2O3S2/c1-10(2)7-14(17(22)23)20-16(21)15(25-18(20)24)8-11-9-19-13-6-4-3-5-12(11)13/h3-6,8-10,14,19H,7H2,1-2H3,(H,22,23)/b15-8-/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.485 g/mol  logS: -6.08311  SlogP: 3.8684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106931  Sterimol/B1: 2.49853  Sterimol/B2: 4.27035  Sterimol/B3: 4.79656
  Sterimol/B4: 7.40798  Sterimol/L: 16.6118 
 
 Surface and Volume Properties
  Accessible surface: 591.37  Positive charged surface: 291.319  Negative charged surface: 294.401  Volume: 333.625
  Hydrophobic surface: 324.424  Hydrophilic surface: 266.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01987010
IFLAB-ZINC01805103