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NCID-ZINC05707089

MMsINC code: MMs02487932

Type: Ionized
Formula: C17H17N4O4S-
SMILES:   S(c1ccc(cc1)C)c1ncnc2n(cnc12)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C17H17N4O4S/c1-9-2-4-10(5-3-9)26-16-12-15(18-7-19-16)21(8-20-12)17-14(24)13(23)11(6-22)25-17/h2-5,7-8,11,13-14,17,22-23H,6H2,1H3/q-1/t11-,13+,14+,17+/m0/s1

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Potential Energy
Epot(MMFF94)=74.0665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.413 g/mol  logS: -4.6325  SlogP: 1.43112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489914  Sterimol/B1: 3.27968  Sterimol/B2: 4.2129  Sterimol/B3: 4.26842
  Sterimol/B4: 4.69259  Sterimol/L: 19.2849 
 
 Surface and Volume Properties
  Accessible surface: 610.159  Positive charged surface: 386.662  Negative charged surface: 223.496  Volume: 324.25
  Hydrophobic surface: 388.053  Hydrophilic surface: 222.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 1  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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MMs02487931
NCID-ZINC05707089