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CHEMBRIDGE-ZINC01127433

 MMsINC code: MMs00666136
Type: Neutral
Formula: C17H18N4OS2
SMILES:   s1c2c(nc1NC(=O)C(Sc1nc(cc(n1)C)C)CC)cccc2
InChI:   InChI=1/C17H18N4OS2/c1-4-13(23-16-18-10(2)9-11(3)19-16)15(22)21-17-20-12-7-5-6-8-14(12)24-17/h5-9,13H,4H2,1-3H3,(H,20,21,22)/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.49 g/mol  logS: -6.34992  SlogP: 4.21254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108044  Sterimol/B1: 2.56551  Sterimol/B2: 3.85228  Sterimol/B3: 4.35943
  Sterimol/B4: 9.6699  Sterimol/L: 16.1757 
 
 Surface and Volume Properties
  Accessible surface: 600.715  Positive charged surface: 351.168  Negative charged surface: 249.547  Volume: 328.25
  Hydrophobic surface: 480.125  Hydrophilic surface: 120.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.