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IBS-ZINC00549926

 MMsINC code: MMs01753768
Type: Neutral
Formula: C12H12N4OS2
SMILES:   s1c(C(=O)Nc2ccccc2)c(nc1NC(=S)N)C
InChI:   InChI=1/C12H12N4OS2/c1-7-9(19-12(14-7)16-11(13)18)10(17)15-8-5-3-2-4-6-8/h2-6H,1H3,(H,15,17)(H3,13,14,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.387 g/mol  logS: -4.47692  SlogP: 2.35932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131732  Sterimol/B1: 2.01276  Sterimol/B2: 2.26126  Sterimol/B3: 3.0273
  Sterimol/B4: 6.58888  Sterimol/L: 16.9722 
 
 Surface and Volume Properties
  Accessible surface: 505.154  Positive charged surface: 274.65  Negative charged surface: 230.504  Volume: 254.375
  Hydrophobic surface: 311.422  Hydrophilic surface: 193.732
 
 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.