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NCID-ZINC04916581

 MMsINC code: MMs02415886
Type: Neutral
Formula: C17H17FN4O4S
SMILES:   S(Cc1ccccc1)c1nc(F)nc2n(cnc12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C17H17FN4O4S/c18-17-20-14-11(15(21-17)27-7-9-4-2-1-3-5-9)19-8-22(14)16-13(25)12(24)10(6-23)26-16/h1-5,8,10,12-13,16,23-25H,6-7H2/t10-,12+,13+,16+/m0/s1

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Potential Energy
Epot(MMFF94)=118.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.411 g/mol  logS: -4.92782  SlogP: 1.2311  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0463054  Sterimol/B1: 3.49823  Sterimol/B2: 3.57917  Sterimol/B3: 3.93158
  Sterimol/B4: 6.85722  Sterimol/L: 18.4767 
 
 Surface and Volume Properties
  Accessible surface: 622.246  Positive charged surface: 379.206  Negative charged surface: 243.04  Volume: 330
  Hydrophobic surface: 375.315  Hydrophilic surface: 246.931
 
 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


MMs02415887
NCID-ZINC04916581