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NCID-ZINC05004675

 MMsINC code: MMs02426896
Type: Ionized
Formula: C13H13N4O4S-
SMILES:   S(C)c1ncnc2n(cc(c12)C#N)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C13H13N4O4S/c1-22-12-8-6(2-14)3-17(11(8)15-5-16-12)13-10(20)9(19)7(4-18)21-13/h3,5,7,9-10,13,18-19H,4H2,1H3/q-1/t7-,9+,10+,13+/m0/s1

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Potential Energy
Epot(MMFF94)=49.5616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.337 g/mol  logS: -3.02841  SlogP: 0.170084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080655  Sterimol/B1: 3.82994  Sterimol/B2: 4.18823  Sterimol/B3: 4.46861
  Sterimol/B4: 6.10314  Sterimol/L: 15.7252 
 
 Surface and Volume Properties
  Accessible surface: 522.876  Positive charged surface: 312.664  Negative charged surface: 204.932  Volume: 271.375
  Hydrophobic surface: 240.905  Hydrophilic surface: 281.971
 
 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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Parent related molecule:


MMs02426895
NCID-ZINC05004675