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KEYORGANICS-ZINC04051271

 MMsINC code: MMs02119294
Type: Neutral
Formula: C17H17N3OS
SMILES:   s1c(cnc1N1CCCCC1)\C=C\1/c2c(NC/1=O)cccc2
InChI:   InChI=1/C17H17N3OS/c21-16-14(13-6-2-3-7-15(13)19-16)10-12-11-18-17(22-12)20-8-4-1-5-9-20/h2-3,6-7,10-11H,1,4-5,8-9H2,(H,19,21)/b14-10-

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Potential Energy
Epot(MMFF94)=114.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.409 g/mol  logS: -4.29853  SlogP: 3.6261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404599  Sterimol/B1: 2.64465  Sterimol/B2: 3.90038  Sterimol/B3: 3.95994
  Sterimol/B4: 4.5997  Sterimol/L: 17.6682 
 
 Surface and Volume Properties
  Accessible surface: 543.773  Positive charged surface: 372.374  Negative charged surface: 171.399  Volume: 291.5
  Hydrophobic surface: 459.268  Hydrophilic surface: 84.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.