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NCID-ZINC05822832

 MMsINC code: MMs02502723
Type: Neutral
Formula: C12H15N3O4S2
SMILES:   s1nc(c2ncnc(SCC)c12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C12H15N3O4S2/c1-2-20-12-11-7(13-4-14-12)6(15-21-11)10-9(18)8(17)5(3-16)19-10/h4-5,8-10,16-18H,2-3H2,1H3/t5-,8+,9+,10-/m0/s1

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Potential Energy
Epot(MMFF94)=70.4532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.401 g/mol  logS: -2.27488  SlogP: 0.4478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479441  Sterimol/B1: 3.18152  Sterimol/B2: 3.58586  Sterimol/B3: 3.79411
  Sterimol/B4: 4.99341  Sterimol/L: 17.0014 
 
 Surface and Volume Properties
  Accessible surface: 546.359  Positive charged surface: 414.163  Negative charged surface: 132.196  Volume: 273
  Hydrophobic surface: 276.656  Hydrophilic surface: 269.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.