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NCID-ZINC04946345

 MMsINC code: MMs02418010
Type: Neutral
Formula: C10H12N4O3S
SMILES:   S=C1N=CNc2n(cnc12)C1OC(C)C(O)C1O
InChI:   InChI=1/C10H12N4O3S/c1-4-6(15)7(16)10(17-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-16H,1H3,(H,11,12,18)/t4-,6+,7-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.297 g/mol  logS: -2.39776  SlogP: -0.253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102853  Sterimol/B1: 2.85697  Sterimol/B2: 3.98012  Sterimol/B3: 4.16136
  Sterimol/B4: 4.38825  Sterimol/L: 12.9955 
 
 Surface and Volume Properties
  Accessible surface: 440.492  Positive charged surface: 278.575  Negative charged surface: 161.918  Volume: 223.375
  Hydrophobic surface: 169.696  Hydrophilic surface: 270.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.