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PUBCHEM-ZINC06411529

 MMsINC code: MMs03714732
Type: Neutral
Formula: C11H15N5O2S
SMILES:   S(CCC(NC1=NC=NC2=NC=NC12)C(O)=O)CC
InChI:   InChI=1/C11H15N5O2S/c1-2-19-4-3-7(11(17)18)16-10-8-9(13-5-12-8)14-6-15-10/h5-8H,2-4H2,1H3,(H,17,18)(H,12,13,14,15,16)/t7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=46.8804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.34 g/mol  logS: -2.91106  SlogP: 0.4218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115686  Sterimol/B1: 2.8624  Sterimol/B2: 4.03413  Sterimol/B3: 4.75684
  Sterimol/B4: 6.97959  Sterimol/L: 14.6423 
 
 Surface and Volume Properties
  Accessible surface: 513.556  Positive charged surface: 359.747  Negative charged surface: 153.809  Volume: 252.375
  Hydrophobic surface: 230.024  Hydrophilic surface: 283.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs03714733
PUBCHEM-ZINC06411529