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PUBCHEM-ZINC05890014

 MMsINC code: MMs03431225
Type: Neutral
Formula: C12H15N5O3S
SMILES:   S(C)c1n(c2NC(=NC(=O)c2c1C#N)N)CC(O)CCO
InChI:   InChI=1/C12H15N5O3S/c1-21-11-7(4-13)8-9(15-12(14)16-10(8)20)17(11)5-6(19)2-3-18/h6,18-19H,2-3,5H2,1H3,(H3,14,15,16,20)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=18.5085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.35 g/mol  logS: -2.26743  SlogP: -0.028216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118056  Sterimol/B1: 2.31212  Sterimol/B2: 2.44626  Sterimol/B3: 5.02726
  Sterimol/B4: 9.69811  Sterimol/L: 14.0122 
 
 Surface and Volume Properties
  Accessible surface: 522.572  Positive charged surface: 310.697  Negative charged surface: 211.875  Volume: 271.875
  Hydrophobic surface: 196.911  Hydrophilic surface: 325.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.