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NANOSIN-ZINC01510022

 MMsINC code: MMs02196478
Type: Neutral
Formula: C15H17N5O2S
SMILES:   S(Cc1ccccc1)c1nc2c(ncnc2N)n1CC(O)CO
InChI:   InChI=1/C15H17N5O2S/c16-13-12-14(18-9-17-13)20(6-11(22)7-21)15(19-12)23-8-10-4-2-1-3-5-10/h1-5,9,11,21-22H,6-8H2,(H2,16,17,18)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=57.2883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.4 g/mol  logS: -4.38405  SlogP: 1.5868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720972  Sterimol/B1: 3.54107  Sterimol/B2: 3.57072  Sterimol/B3: 6.34795
  Sterimol/B4: 7.02343  Sterimol/L: 15.8795 
 
 Surface and Volume Properties
  Accessible surface: 582.013  Positive charged surface: 402.047  Negative charged surface: 179.966  Volume: 302.625
  Hydrophobic surface: 322.114  Hydrophilic surface: 259.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.