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NCID-ZINC05202772

 MMsINC code: MMs02448300
Type: Neutral
Formula: C13H17N5O4S
SMILES:   S(C)c1ncnc2n(cnc12)C1OC(CCC(=O)N)C(O)C1O
InChI:   InChI=1/C13H17N5O4S/c1-23-12-8-11(15-4-16-12)18(5-17-8)13-10(21)9(20)6(22-13)2-3-7(14)19/h4-6,9-10,13,20-21H,2-3H2,1H3,(H2,14,19)/t6-,9+,10+,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.376 g/mol  logS: -2.82799  SlogP: -0.4716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446563  Sterimol/B1: 2.90234  Sterimol/B2: 2.92205  Sterimol/B3: 3.96546
  Sterimol/B4: 7.25425  Sterimol/L: 16.9374 
 
 Surface and Volume Properties
  Accessible surface: 558.254  Positive charged surface: 388.394  Negative charged surface: 169.86  Volume: 288.875
  Hydrophobic surface: 239.952  Hydrophilic surface: 318.302
 
 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


MMs02448301
NCID-ZINC05202772