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CHEMBRIDGE-ZINC02722905

 MMsINC code: MMs00713991
Type: Neutral
Formula: C19H22N4O3S
SMILES:   s1c2N=C3N(C=CC=C3C)C(=O)c2cc1C(=O)NCCCN1CCOCC1
InChI:   InChI=1/C19H22N4O3S/c1-13-4-2-7-23-16(13)21-18-14(19(23)25)12-15(27-18)17(24)20-5-3-6-22-8-10-26-11-9-22/h2,4,7,12H,3,5-6,8-11H2,1H3,(H,20,24)

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Potential Energy
Epot(MMFF94)=68.3148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.476 g/mol  logS: -3.68484  SlogP: 2.1596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131089  Sterimol/B1: 2.03274  Sterimol/B2: 2.78377  Sterimol/B3: 3.55626
  Sterimol/B4: 7.67722  Sterimol/L: 21.5112 
 
 Surface and Volume Properties
  Accessible surface: 661.451  Positive charged surface: 437.656  Negative charged surface: 223.795  Volume: 353.875
  Hydrophobic surface: 547.923  Hydrophilic surface: 113.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00713992
CHEMBRIDGE-ZINC02722905