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NCID-ZINC04783642

 MMsINC code: MMs02406062
Type: Neutral
Formula: C13H18N4O4S
SMILES:   S(CCC)c1ncnc2n(cnc12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C13H18N4O4S/c1-2-3-22-12-8-11(14-5-15-12)17(6-16-8)13-10(20)9(19)7(4-18)21-13/h5-7,9-10,13,18-20H,2-4H2,1H3/t7-,9+,10+,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.377 g/mol  logS: -2.79218  SlogP: 0.0354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340312  Sterimol/B1: 3.13412  Sterimol/B2: 3.58128  Sterimol/B3: 4.11174
  Sterimol/B4: 4.93804  Sterimol/L: 17.3171 
 
 Surface and Volume Properties
  Accessible surface: 554.706  Positive charged surface: 408.664  Negative charged surface: 146.042  Volume: 285.5
  Hydrophobic surface: 274.183  Hydrophilic surface: 280.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02406063
NCID-ZINC04783642