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MAYBRIDGE-ZINC04334742

 MMsINC code: MMs02167825
Type: Neutral
Formula: C14H17N5OS2
SMILES:   s1c2nc(cc(c2c(N)c1C(=O)NNC(=S)NCC=C)C)C
InChI:   InChI=1/C14H17N5OS2/c1-4-5-16-14(21)19-18-12(20)11-10(15)9-7(2)6-8(3)17-13(9)22-11/h4,6H,1,5,15H2,2-3H3,(H,18,20)(H2,16,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.18 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.456 g/mol  logS: -4.85592  SlogP: 1.79024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121682  Sterimol/B1: 2.70502  Sterimol/B2: 2.74272  Sterimol/B3: 3.24401
  Sterimol/B4: 7.2401  Sterimol/L: 15.8751 
 
 Surface and Volume Properties
  Accessible surface: 590.046  Positive charged surface: 312.968  Negative charged surface: 271.027  Volume: 302
  Hydrophobic surface: 334.047  Hydrophilic surface: 255.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.