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PUBCHEM-ZINC03802554

 MMsINC code: MMs03076721
Type: Neutral
Formula: C14H17N5OS
SMILES:   S(CC=C)c1nc(nc2n(cnc12)C1CC(C=C1)CO)N
InChI:   InChI=1/C14H17N5OS/c1-2-5-21-13-11-12(17-14(15)18-13)19(8-16-11)10-4-3-9(6-10)7-20/h2-4,8-10,20H,1,5-7H2,(H2,15,17,18)/t9-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=26.6358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.39 g/mol  logS: -3.92783  SlogP: 1.8916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416295  Sterimol/B1: 2.2974  Sterimol/B2: 3.48529  Sterimol/B3: 3.74227
  Sterimol/B4: 6.75631  Sterimol/L: 18.3632 
 
 Surface and Volume Properties
  Accessible surface: 557.903  Positive charged surface: 389.164  Negative charged surface: 168.739  Volume: 283.375
  Hydrophobic surface: 269.412  Hydrophilic surface: 288.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.