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MAYBRIDGE-ZINC03119949

 MMsINC code: MMs02160506
Type: Neutral
Formula: C18H19N5O2S2
SMILES:   s1cc(nc1-c1nc(sc1)C)CC(=O)NNC(=O)Nc1c(cccc1C)C
InChI:   InChI=1/C18H19N5O2S2/c1-10-5-4-6-11(2)16(10)21-18(25)23-22-15(24)7-13-8-27-17(20-13)14-9-26-12(3)19-14/h4-6,8-9H,7H2,1-3H3,(H,22,24)(H2,21,23,25)

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Potential Energy
Epot(MMFF94)=108.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.515 g/mol  logS: -4.40192  SlogP: 3.58723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283128  Sterimol/B1: 2.94217  Sterimol/B2: 3.66681  Sterimol/B3: 4.16624
  Sterimol/B4: 7.26591  Sterimol/L: 20.0708 
 
 Surface and Volume Properties
  Accessible surface: 682.102  Positive charged surface: 363.059  Negative charged surface: 319.043  Volume: 361.125
  Hydrophobic surface: 549.323  Hydrophilic surface: 132.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.