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ENAMINE-ZINC03495741

 MMsINC code: MMs01473795
Type: Neutral
Formula: C18H17N5OS2
SMILES:   S1c2c(-n3c1nnc3SCC(=O)Nc1ccc(N(C)C)cc1)cccc2
InChI:   InChI=1/C18H17N5OS2/c1-22(2)13-9-7-12(8-10-13)19-16(24)11-25-17-20-21-18-23(17)14-5-3-4-6-15(14)26-18/h3-10H,11H2,1-2H3,(H,19,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.5 g/mol  logS: -6.45402  SlogP: 3.5287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124966  Sterimol/B1: 2.30721  Sterimol/B2: 2.79626  Sterimol/B3: 3.46392
  Sterimol/B4: 7.19829  Sterimol/L: 20.1442 
 
 Surface and Volume Properties
  Accessible surface: 626.162  Positive charged surface: 368.492  Negative charged surface: 257.67  Volume: 345.375
  Hydrophobic surface: 489.897  Hydrophilic surface: 136.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.