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NCID-ZINC05004631

 MMsINC code: MMs02426856
Type: Neutral
Formula: C13H20N4O5S2
SMILES:   Sc1ncnc2n(cnc12)C(SCC)C(O)C(O)C(O)C(O)CO
InChI:   InChI=1/C13H20N4O5S2/c1-2-24-13(10(22)9(21)8(20)6(19)3-18)17-5-16-7-11(17)14-4-15-12(7)23/h4-6,8-10,13,18-22H,2-3H2,1H3,(H,14,15,23)/t6-,8-,9-,10-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.458 g/mol  logS: -2.88231  SlogP: -1.1019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107508  Sterimol/B1: 1.98979  Sterimol/B2: 3.32217  Sterimol/B3: 4.01403
  Sterimol/B4: 9.61941  Sterimol/L: 17.0824 
 
 Surface and Volume Properties
  Accessible surface: 601.184  Positive charged surface: 402.828  Negative charged surface: 198.356  Volume: 320.5
  Hydrophobic surface: 254.603  Hydrophilic surface: 346.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.