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NCID-ZINC04963184

 MMsINC code: MMs02419835
Type: Ionized
Formula: C14H16N3O4S-
SMILES:   S(CC=C)c1ncnc2n(ccc12)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C14H16N3O4S/c1-2-5-22-13-8-3-4-17(12(8)15-7-16-13)14-11(20)10(19)9(6-18)21-14/h2-4,7,9-11,14,18-19H,1,5-6H2/q-1/t9-,10+,11+,14+/m0/s1

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Potential Energy
Epot(MMFF94)=51.0152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.365 g/mol  logS: -3.17371  SlogP: 0.8546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691928  Sterimol/B1: 2.94816  Sterimol/B2: 3.54053  Sterimol/B3: 4.71397
  Sterimol/B4: 5.21061  Sterimol/L: 17.4423 
 
 Surface and Volume Properties
  Accessible surface: 550.066  Positive charged surface: 332.424  Negative charged surface: 211.403  Volume: 284.875
  Hydrophobic surface: 281.413  Hydrophilic surface: 268.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs02419834
NCID-ZINC04963184