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OTAVA-ZINC05373950

 MMsINC code: MMs02594119
Type: Neutral
Formula: C13H14N2O3S2
SMILES:   S1\C(=C/c2ccn(c2)C)\C(=O)N(C(CC)C(O)=O)C1=S
InChI:   InChI=1/C13H14N2O3S2/c1-3-9(12(17)18)15-11(16)10(20-13(15)19)6-8-4-5-14(2)7-8/h4-7,9H,3H2,1-2H3,(H,17,18)/b10-6+/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.398 g/mol  logS: -3.1  SlogP: 2.4487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137323  Sterimol/B1: 2.34383  Sterimol/B2: 3.3646  Sterimol/B3: 5.46177
  Sterimol/B4: 6.39658  Sterimol/L: 14.2051 
 
 Surface and Volume Properties
  Accessible surface: 514.836  Positive charged surface: 281.497  Negative charged surface: 233.339  Volume: 271
  Hydrophobic surface: 270.208  Hydrophilic surface: 244.628
 
 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


MMs02594120
OTAVA-ZINC05373950