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PUBCHEM-ZINC04826196

 MMsINC code: MMs03176120
Type: Ionized
Formula: C10H10N5O3S-
SMILES:   S1C2C(OC(n3c4ncnc(N)c4nc13)C2[O-])CO
InChI:   InChI=1/C10H10N5O3S/c11-7-4-8(13-2-12-7)15-9-5(17)6(3(1-16)18-9)19-10(15)14-4/h2-3,5-6,9,16H,1H2,(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)=51.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.288 g/mol  logS: -3.00872  SlogP: -0.3329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108296  Sterimol/B1: 2.4961  Sterimol/B2: 3.85487  Sterimol/B3: 4.22151
  Sterimol/B4: 6.57682  Sterimol/L: 13.1718 
 
 Surface and Volume Properties
  Accessible surface: 433.486  Positive charged surface: 270.385  Negative charged surface: 163.101  Volume: 221.75
  Hydrophobic surface: 140.177  Hydrophilic surface: 293.309
 
 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:


MMs03176119
PUBCHEM-ZINC04826196