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CHEMSTAR-ZINC01064983

 MMsINC code: MMs01077219
Type: Tautomer
Formula: C21H21N7S
SMILES:   S(c1nccn1C)c1nc(nc(n1)Nc1ccc(cc1)C)Nc1ccc(cc1)C
InChI:   InChI=1/C21H21N7S/c1-14-4-8-16(9-5-14)23-18-25-19(24-17-10-6-15(2)7-11-17)27-20(26-18)29-21-22-12-13-28(21)3/h4-13H,1-3H3,(H2,23,24,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.514 g/mol  logS: -8.38913  SlogP: 5.21954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317849  Sterimol/B1: 3.1077  Sterimol/B2: 3.21126  Sterimol/B3: 3.31863
  Sterimol/B4: 11.4717  Sterimol/L: 17.0299 
 
 Surface and Volume Properties
  Accessible surface: 706.223  Positive charged surface: 467.184  Negative charged surface: 239.039  Volume: 385.5
  Hydrophobic surface: 599.49  Hydrophilic surface: 106.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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MMs01077218
CHEMSTAR-ZINC01064983