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PUBCHEM-ZINC03870807

 MMsINC code: MMs03079928
Type: Neutral
Formula: C10H17N3O2S
SMILES:   S1CC2NC(=NC2C1CCCCC(O)=O)N
InChI:   InChI=1/C10H17N3O2S/c11-10-12-6-5-16-7(9(6)13-10)3-1-2-4-8(14)15/h6-7,9H,1-5H2,(H,14,15)(H3,11,12,13)/t6-,7+,9+/m1/s1

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Potential Energy
Epot(MMFF94)=27.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.331 g/mol  logS: -1.57772  SlogP: 0.4019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063631  Sterimol/B1: 2.51038  Sterimol/B2: 2.5328  Sterimol/B3: 4.14153
  Sterimol/B4: 6.70915  Sterimol/L: 14.6845 
 
 Surface and Volume Properties
  Accessible surface: 465.905  Positive charged surface: 340.178  Negative charged surface: 125.727  Volume: 223.625
  Hydrophobic surface: 204.746  Hydrophilic surface: 261.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03079929
PUBCHEM-ZINC03870807