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NCID-ZINC04791933

 MMsINC code: MMs02406303
Type: Ionized
Formula: C12H15N4O4S-
SMILES:   S(CC)c1ncnc2n(cnc12)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C12H15N4O4S/c1-2-21-11-7-10(13-4-14-11)16(5-15-7)12-9(19)8(18)6(3-17)20-12/h4-6,8-9,12,17-18H,2-3H2,1H3/q-1/t6-,8+,9+,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.342 g/mol  logS: -2.66193  SlogP: 0.0835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486899  Sterimol/B1: 3.18054  Sterimol/B2: 3.37465  Sterimol/B3: 3.66991
  Sterimol/B4: 5.5291  Sterimol/L: 16.487 
 
 Surface and Volume Properties
  Accessible surface: 516.375  Positive charged surface: 352.636  Negative charged surface: 163.739  Volume: 265.75
  Hydrophobic surface: 270.123  Hydrophilic surface: 246.252
 
 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:


MMs02406302
NCID-ZINC04791933