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OTAVA-ZINC05413065

 MMsINC code: MMs02596670
Type: Neutral
Formula: C17H18N4OS
SMILES:   Sc1nnc(n1\N=C\c1c2c(ccc1O)cccc2)CCCC
InChI:   InChI=1/C17H18N4OS/c1-2-3-8-16-19-20-17(23)21(16)18-11-14-13-7-5-4-6-12(13)9-10-15(14)22/h4-7,9-11,22H,2-3,8H2,1H3,(H,20,23)/b18-11+

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Potential Energy
Epot(MMFF94)=97.7662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.424 g/mol  logS: -6.24468  SlogP: 3.65037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213959  Sterimol/B1: 2.29641  Sterimol/B2: 4.03728  Sterimol/B3: 4.75737
  Sterimol/B4: 10.1164  Sterimol/L: 12.923 
 
 Surface and Volume Properties
  Accessible surface: 578.754  Positive charged surface: 324.804  Negative charged surface: 242.618  Volume: 313.625
  Hydrophobic surface: 410.74  Hydrophilic surface: 168.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.