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PUBCHEM-ZINC05800338

 MMsINC code: MMs03391867
Type: Neutral
Formula: C21H23N4O3S+
SMILES:   s1cccc1C\1N(CCN(C)C)C(=O)C(=O)/C/1=C(\O)/c1[n+]2c([nH]c1C)cc
cc2
InChI:   InChI=1/C21H22N4O3S/c1-13-17(24-9-5-4-8-15(24)22-13)19(26)16-18(14-7-6-12-29-14)25(11-10-23(2)3)21(28)20(16)27/h4-9,12,18H,10-11H2,1-3H3,(H,26,27)/p+1/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=105.258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.506 g/mol  logS: -4.23149  SlogP: 2.20212  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.140435  Sterimol/B1: 2.51617  Sterimol/B2: 5.00747  Sterimol/B3: 6.12779
  Sterimol/B4: 6.71948  Sterimol/L: 16.7069 
 
 Surface and Volume Properties
  Accessible surface: 654.538  Positive charged surface: 431.152  Negative charged surface: 223.386  Volume: 381.125
  Hydrophobic surface: 516.291  Hydrophilic surface: 138.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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


MMs03391868
PUBCHEM-ZINC05800338


MMs03391869
PUBCHEM-ZINC05800338