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AURORAFEINCHEMIE-ZINC00332105

 MMsINC code: MMs00446471
Type: Neutral
Formula: C12H12N2O2S2
SMILES:   S(C(=S)N(C)C)C=1C(=O)Nc2c(cccc2)C=1O
InChI:   InChI=1/C12H12N2O2S2/c1-14(2)12(17)18-10-9(15)7-5-3-4-6-8(7)13-11(10)16/h3-6H,1-2H3,(H2,13,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.372 g/mol  logS: -4.54114  SlogP: 2.445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638775  Sterimol/B1: 2.38993  Sterimol/B2: 3.089  Sterimol/B3: 4.5482
  Sterimol/B4: 4.93597  Sterimol/L: 14.3657 
 
 Surface and Volume Properties
  Accessible surface: 460.399  Positive charged surface: 289.814  Negative charged surface: 170.585  Volume: 244.875
  Hydrophobic surface: 309.413  Hydrophilic surface: 150.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.