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NCID-ZINC05664139

 MMsINC code: MMs02484906
Type: Neutral
Formula: C15H19N4O3S+
SMILES:   S(CC[n+]1c2N(C=C(C(O)=O)C(=O)c2ccc1C)CC)C(N)=N
InChI:   InChI=1/C15H18N4O3S/c1-3-18-8-11(14(21)22)12(20)10-5-4-9(2)19(13(10)18)6-7-23-15(16)17/h4-5,8H,3,6-7H2,1-2H3,(H3-,16,17,21,22)/p+1

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Potential Energy
Epot(MMFF94)=93.4236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.408 g/mol  logS: -3.13454  SlogP: 1.16669  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.274799  Sterimol/B1: 2.14169  Sterimol/B2: 3.96331  Sterimol/B3: 6.3231
  Sterimol/B4: 7.63702  Sterimol/L: 14.6509 
 
 Surface and Volume Properties
  Accessible surface: 560.312  Positive charged surface: 340.014  Negative charged surface: 220.298  Volume: 302.25
  Hydrophobic surface: 243.25  Hydrophilic surface: 317.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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


MMs02484907
NCID-ZINC05664139