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MAYBRIDGE-ZINC04334741

 MMsINC code: MMs02167824
Type: Neutral
Formula: C17H17N5OS2
SMILES:   s1c2nc(cc(c2c(N)c1C(=O)NNC(=S)Nc1ccccc1)C)C
InChI:   InChI=1/C17H17N5OS2/c1-9-8-10(2)19-16-12(9)13(18)14(25-16)15(23)21-22-17(24)20-11-6-4-3-5-7-11/h3-8H,18H2,1-2H3,(H,21,23)(H2,20,22,24)

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Potential Energy
Epot(MMFF94)=127.607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.489 g/mol  logS: -6.18355  SlogP: 3.12674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143718  Sterimol/B1: 2.86555  Sterimol/B2: 3.07227  Sterimol/B3: 3.24523
  Sterimol/B4: 7.23031  Sterimol/L: 18.1781 
 
 Surface and Volume Properties
  Accessible surface: 619.711  Positive charged surface: 321.569  Negative charged surface: 292.394  Volume: 332.75
  Hydrophobic surface: 429.589  Hydrophilic surface: 190.122
 
 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.