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NCID-ZINC04783118

 MMsINC code: MMs02405590
Type: Ionized
Formula: C17H17N4O4S-
SMILES:   S(Cc1ccccc1)c1nc2n(cnc2cn1)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C17H17N4O4S/c22-7-12-13(23)14(24)16(25-12)21-9-19-11-6-18-17(20-15(11)21)26-8-10-4-2-1-3-5-10/h1-6,9,12-14,16,22-23H,7-8H2/q-1/t12-,13+,14-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=70.4189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.413 g/mol  logS: -4.3931  SlogP: 1.5302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055738  Sterimol/B1: 3.62221  Sterimol/B2: 3.9408  Sterimol/B3: 4.12183
  Sterimol/B4: 6.48632  Sterimol/L: 19.0819 
 
 Surface and Volume Properties
  Accessible surface: 611.012  Positive charged surface: 380.716  Negative charged surface: 230.296  Volume: 326.25
  Hydrophobic surface: 399.39  Hydrophilic surface: 211.622
 
 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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MMs02405589
NCID-ZINC04783118