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NCID-ZINC01670872

 MMsINC code: MMs02306879
Type: Neutral
Formula: C12H17N5O2S
SMILES:   S(C(CCCCC)C(O)=O)c1nc(nc2[nH]cnc12)N
InChI:   InChI=1/C12H17N5O2S/c1-2-3-4-5-7(11(18)19)20-10-8-9(15-6-14-8)16-12(13)17-10/h6-7H,2-5H2,1H3,(H,18,19)(H3,13,14,15,16,17)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=9.87843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.367 g/mol  logS: -5.1977  SlogP: 2.0607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775195  Sterimol/B1: 3.16974  Sterimol/B2: 4.49817  Sterimol/B3: 4.52956
  Sterimol/B4: 5.72587  Sterimol/L: 15.4724 
 
 Surface and Volume Properties
  Accessible surface: 532.972  Positive charged surface: 398.851  Negative charged surface: 134.121  Volume: 266
  Hydrophobic surface: 267.072  Hydrophilic surface: 265.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs02306880
NCID-ZINC01670872