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IBS-ZINC03984090

 MMsINC code: MMs01872642
Type: Neutral
Formula: C10H12N4O5S
SMILES:   Sc1nc2c(n1C1OC(CO)C(O)C1O)N=CNC2=O
InChI:   InChI=1/C10H12N4O5S/c15-1-3-5(16)6(17)9(19-3)14-7-4(13-10(14)20)8(18)12-2-11-7/h2-3,5-6,9,15-17H,1H2,(H,13,20)(H,11,12,18)/t3-,5-,6-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.295 g/mol  logS: -2.23445  SlogP: -1.718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194841  Sterimol/B1: 2.49006  Sterimol/B2: 3.2437  Sterimol/B3: 3.95656
  Sterimol/B4: 8.36969  Sterimol/L: 11.3653 
 
 Surface and Volume Properties
  Accessible surface: 453.439  Positive charged surface: 309.597  Negative charged surface: 143.842  Volume: 234.75
  Hydrophobic surface: 151.893  Hydrophilic surface: 301.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  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.