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PUBCHEM-ZINC03869381

 MMsINC code: MMs03078500
Type: Neutral
Formula: C14H20N6O5S
SMILES:   S(CC1OC(n2c3ncnc(N)c3nc2)C(O)C1O)CCC(N)C(O)=O
InChI:   InChI=1/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7-,9+,10+,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.417 g/mol  logS: -2.04607  SlogP: -1.3416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570946  Sterimol/B1: 2.17247  Sterimol/B2: 4.70988  Sterimol/B3: 5.06829
  Sterimol/B4: 5.56163  Sterimol/L: 18.5492 
 
 Surface and Volume Properties
  Accessible surface: 629.162  Positive charged surface: 473.553  Negative charged surface: 155.609  Volume: 328.125
  Hydrophobic surface: 229.957  Hydrophilic surface: 399.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03078501
PUBCHEM-ZINC03869381