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PUBCHEM-ZINC04823534

 MMsINC code: MMs03175479
Type: Neutral
Formula: C10H12N5O4S-
SMILES:   Sc1nc2c(ncnc2N)n1C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C10H12N5O4S/c11-7-4-8(13-2-12-7)15(10(20)14-4)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-17H,1H2,(H,14,20)(H2,11,12,13)/q-1/t3-,5+,6+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.303 g/mol  logS: -2.65392  SlogP: -1.1576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122128  Sterimol/B1: 2.54497  Sterimol/B2: 3.4351  Sterimol/B3: 4.17053
  Sterimol/B4: 7.91517  Sterimol/L: 13.3047 
 
 Surface and Volume Properties
  Accessible surface: 459.359  Positive charged surface: 289.234  Negative charged surface: 170.124  Volume: 238.75
  Hydrophobic surface: 137.903  Hydrophilic surface: 321.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules: no related molecules available.