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NCID-ZINC04537764

 MMsINC code: MMs02390694
Type: Ionized
Formula: C17H17N4O4S-
SMILES:   S(Cc1ccccc1)c1ncnc2n(cnc12)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C17H17N4O4S/c22-6-11-13(23)14(24)17(25-11)21-9-20-12-15(21)18-8-19-16(12)26-7-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,22-23H,6-7H2/q-1/t11-,13+,14-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=75.2083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.413 g/mol  logS: -4.10262  SlogP: 1.5302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555585  Sterimol/B1: 2.63081  Sterimol/B2: 4.34458  Sterimol/B3: 4.52237
  Sterimol/B4: 6.90668  Sterimol/L: 18.352 
 
 Surface and Volume Properties
  Accessible surface: 613.245  Positive charged surface: 376.143  Negative charged surface: 237.102  Volume: 328
  Hydrophobic surface: 369.179  Hydrophilic surface: 244.066
 
 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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MMs02390693
NCID-ZINC04537764