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NCID-ZINC04962544

 MMsINC code: MMs02419247
Type: Ionized
Formula: C12H14N3O4S-
SMILES:   S(C)c1ncnc2n(ccc12)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C12H14N3O4S/c1-20-11-6-2-3-15(10(6)13-5-14-11)12-9(18)8(17)7(4-16)19-12/h2-3,5,7-9,12,16-17H,4H2,1H3/q-1/t7-,8+,9+,12+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.327 g/mol  logS: -2.67748  SlogP: 0.2984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769509  Sterimol/B1: 3.63918  Sterimol/B2: 3.74855  Sterimol/B3: 3.95064
  Sterimol/B4: 4.4722  Sterimol/L: 15.6897 
 
 Surface and Volume Properties
  Accessible surface: 495.184  Positive charged surface: 300.852  Negative charged surface: 188.77  Volume: 252.375
  Hydrophobic surface: 274.095  Hydrophilic surface: 221.089
 
 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:


MMs02419246
NCID-ZINC04962544