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NCID-ZINC04706256

 MMsINC code: MMs02394881
Type: Neutral
Formula: C18H21N5O4S
SMILES:   S(Cc1ccc(cc1)C)c1nc(nc2n(cnc12)C1OC(CO)C(O)C1O)N
InChI:   InChI=1/C18H21N5O4S/c1-9-2-4-10(5-3-9)7-28-16-12-15(21-18(19)22-16)23(8-20-12)17-14(26)13(25)11(6-24)27-17/h2-5,8,11,13-14,17,24-26H,6-7H2,1H3,(H2,19,21,22)/t11-,13+,14+,17+/m0/s1

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Potential Energy
Epot(MMFF94)=99.4121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.463 g/mol  logS: -4.82764  SlogP: 0.98262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392446  Sterimol/B1: 3.38924  Sterimol/B2: 3.48788  Sterimol/B3: 3.90997
  Sterimol/B4: 7.74314  Sterimol/L: 19.6577 
 
 Surface and Volume Properties
  Accessible surface: 667.203  Positive charged surface: 450.042  Negative charged surface: 217.161  Volume: 354.875
  Hydrophobic surface: 364.628  Hydrophilic surface: 302.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02394882
NCID-ZINC04706256