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NCID-ZINC05641192

 MMsINC code: MMs02482156
Type: Neutral
Formula: C15H22N6O6S
SMILES:   S(CCC(N)C(O)=O)CNc1ncnc2n(cnc12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C15H22N6O6S/c16-7(15(25)26)1-2-28-6-20-12-9-13(18-4-17-12)21(5-19-9)14-11(24)10(23)8(3-22)27-14/h4-5,7-8,10-11,14,22-24H,1-3,6,16H2,(H,25,26)(H,17,18,20)/t7-,8-,10+,11-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.443 g/mol  logS: -1.62461  SlogP: -1.5621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361858  Sterimol/B1: 2.43405  Sterimol/B2: 2.5943  Sterimol/B3: 4.71162
  Sterimol/B4: 9.05441  Sterimol/L: 19.6866 
 
 Surface and Volume Properties
  Accessible surface: 659.872  Positive charged surface: 485.18  Negative charged surface: 174.692  Volume: 350.875
  Hydrophobic surface: 242.789  Hydrophilic surface: 417.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.