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PUBCHEM-ZINC04823429

 MMsINC code: MMs03175453
Type: Ionized
Formula: C16H16N5O4S-
SMILES:   S(Cc1ncccc1)c1ncnc2n(cnc12)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C16H16N5O4S/c22-5-10-12(23)13(24)16(25-10)21-8-20-11-14(21)18-7-19-15(11)26-6-9-3-1-2-4-17-9/h1-4,7-8,10,12-13,16,22-23H,5-6H2/q-1/t10-,12+,13-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=76.8588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.401 g/mol  logS: -2.9974  SlogP: 0.9252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040643  Sterimol/B1: 2.31921  Sterimol/B2: 4.27036  Sterimol/B3: 4.42548
  Sterimol/B4: 5.38611  Sterimol/L: 18.6094 
 
 Surface and Volume Properties
  Accessible surface: 604.765  Positive charged surface: 394.226  Negative charged surface: 210.539  Volume: 320.25
  Hydrophobic surface: 350.723  Hydrophilic surface: 254.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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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MMs03175452
PUBCHEM-ZINC04823429