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PUBCHEM-ZINC04657229

 MMsINC code: MMs03148227
Type: Neutral
Formula: C18H17N5O3S
SMILES:   S\1C=2N(N/C/1=C/C(=O)N1CCCC1)C(=N)\C(=C/c1ccc(O)cc1)\C(=O)N=
2
InChI:   InChI=1/C18H17N5O3S/c19-16-13(9-11-3-5-12(24)6-4-11)17(26)20-18-23(16)21-14(27-18)10-15(25)22-7-1-2-8-22/h3-6,9-10,19,21,24H,1-2,7-8H2/b13-9+,14-10+,19-16+

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Potential Energy
Epot(MMFF94)=95.0112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.432 g/mol  logS: -4.34202  SlogP: 1.66627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194099  Sterimol/B1: 2.29074  Sterimol/B2: 3.88993  Sterimol/B3: 5.15212
  Sterimol/B4: 6.79289  Sterimol/L: 17.2467 
 
 Surface and Volume Properties
  Accessible surface: 614.143  Positive charged surface: 363.423  Negative charged surface: 250.72  Volume: 336.625
  Hydrophobic surface: 359.453  Hydrophilic surface: 254.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03148228
PUBCHEM-ZINC04657229