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MAYBRIDGE-ZINC00144930

 MMsINC code: MMs02140375
Type: Neutral
Formula: C17H24N4S2
SMILES:   S(Cc1c(C)c(CSC=2NCCN=2)c(cc1C)C)C=1NCCN=1
InChI:   InChI=1/C17H24N4S2/c1-11-8-12(2)15(10-23-17-20-6-7-21-17)13(3)14(11)9-22-16-18-4-5-19-16/h8H,4-7,9-10H2,1-3H3,(H,18,19)(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.539 g/mol  logS: -5.6818  SlogP: 3.52946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047771  Sterimol/B1: 2.50307  Sterimol/B2: 3.13485  Sterimol/B3: 4.09472
  Sterimol/B4: 7.73341  Sterimol/L: 18.3426 
 
 Surface and Volume Properties
  Accessible surface: 623.414  Positive charged surface: 462.963  Negative charged surface: 160.451  Volume: 341.5
  Hydrophobic surface: 442.755  Hydrophilic surface: 180.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.