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NCID-ZINC05812914

 MMsINC code: MMs02501851
Type: Ionized
Formula: C13H17N4O6S-
SMILES:   S(C)C1=Nc2n(cnc2C(=O)N1C)C1OC(CO)C(O)C(O)C1[O-]
InChI:   InChI=1/C13H17N4O6S/c1-16-11(22)6-10(15-13(16)24-2)17(4-14-6)12-9(21)8(20)7(19)5(3-18)23-12/h4-5,7-9,12,18-20H,3H2,1-2H3/q-1/t5-,7+,8+,9+,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.367 g/mol  logS: -1.52928  SlogP: -1.1747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124135  Sterimol/B1: 4.10103  Sterimol/B2: 4.29123  Sterimol/B3: 4.48514
  Sterimol/B4: 6.12192  Sterimol/L: 14.254 
 
 Surface and Volume Properties
  Accessible surface: 531.894  Positive charged surface: 333.354  Negative charged surface: 198.54  Volume: 292.75
  Hydrophobic surface: 295.357  Hydrophilic surface: 236.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 1  Basic groups: 0
  Chiral centers: 5
 
 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:


MMs02501850
NCID-ZINC05812914