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CHEMDIV-ZINC05095297

 MMsINC code: MMs00989146
Type: Neutral
Formula: C18H23N5O4S
SMILES:   S(=O)(=O)(N)c1cc(C2=NC(=O)c3n(nc(c3N2)C(C)(C)C)C)c(OCC)cc1
InChI:   InChI=1/C18H23N5O4S/c1-6-27-12-8-7-10(28(19,25)26)9-11(12)16-20-13-14(17(24)21-16)23(5)22-15(13)18(2,3)4/h7-9H,6H2,1-5H3,(H2,19,25,26)(H,20,21,24)

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Potential Energy
Epot(MMFF94)=54.6884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.479 g/mol  logS: -3.96522  SlogP: 2.1354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550036  Sterimol/B1: 2.11548  Sterimol/B2: 3.47567  Sterimol/B3: 3.76434
  Sterimol/B4: 10.8151  Sterimol/L: 14.0369 
 
 Surface and Volume Properties
  Accessible surface: 647.104  Positive charged surface: 421.987  Negative charged surface: 225.117  Volume: 362.5
  Hydrophobic surface: 377.311  Hydrophilic surface: 269.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs00989147
CHEMDIV-ZINC05095297