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NCID-ZINC04792166

 MMsINC code: MMs02406492
Type: Neutral
Formula: C15H20N4O4S
SMILES:   S(C1CCCC1)c1ncnc2n(cnc12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C15H20N4O4S/c20-5-9-11(21)12(22)15(23-9)19-7-18-10-13(19)16-6-17-14(10)24-8-3-1-2-4-8/h6-9,11-12,15,20-22H,1-5H2/t9-,11+,12+,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.415 g/mol  logS: -3.21912  SlogP: 0.568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384644  Sterimol/B1: 2.50172  Sterimol/B2: 2.79836  Sterimol/B3: 3.96782
  Sterimol/B4: 6.45887  Sterimol/L: 17.0899 
 
 Surface and Volume Properties
  Accessible surface: 574.425  Positive charged surface: 429.39  Negative charged surface: 145.036  Volume: 310.25
  Hydrophobic surface: 331.285  Hydrophilic surface: 243.14
 
 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


MMs02406493
NCID-ZINC04792166