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CHEMSTAR-ZINC01064983

 MMsINC code: MMs01077218
Type: Neutral
Formula: C21H22N7S+
SMILES:   S(c1[nH+]ccn1C)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)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-18.1991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.522 g/mol  logS: -8.36474  SlogP: 4.63864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182209  Sterimol/B1: 2.57071  Sterimol/B2: 2.68099  Sterimol/B3: 3.25339
  Sterimol/B4: 12.6274  Sterimol/L: 18.2339 
 
 Surface and Volume Properties
  Accessible surface: 728.745  Positive charged surface: 496.873  Negative charged surface: 231.873  Volume: 390.625
  Hydrophobic surface: 567.036  Hydrophilic surface: 161.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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


MMs01077219
CHEMSTAR-ZINC01064983