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IBS-ZINC00162360

 MMsINC code: MMs01731014
Type: Neutral
Formula: C14H15N3O2S2
SMILES:   S(=O)(=O)(NNC(=S)Nc1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C14H15N3O2S2/c1-11-7-9-13(10-8-11)21(18,19)17-16-14(20)15-12-5-3-2-4-6-12/h2-10,17H,1H3,(H2,15,16,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.425 g/mol  logS: -4.96406  SlogP: 2.17492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341265  Sterimol/B1: 2.56496  Sterimol/B2: 3.2187  Sterimol/B3: 4.87793
  Sterimol/B4: 5.68746  Sterimol/L: 17.6536 
 
 Surface and Volume Properties
  Accessible surface: 551.149  Positive charged surface: 270.121  Negative charged surface: 281.028  Volume: 283.875
  Hydrophobic surface: 386.777  Hydrophilic surface: 164.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.