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ENAMINE-ZINC05268255

 MMsINC code: MMs01606083
Type: Neutral
Formula: C21H21N4O3S+
SMILES:   S(Cc1c2c(oc1C(=O)NNC(=O)Cc1[nH+]c3c(n1C)cccc3)cccc2)C
InChI:   InChI=1/C21H20N4O3S/c1-25-16-9-5-4-8-15(16)22-18(25)11-19(26)23-24-21(27)20-14(12-29-2)13-7-3-6-10-17(13)28-20/h3-10H,11-12H2,1-2H3,(H,23,26)(H,24,27)/p+1

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Potential Energy
Epot(MMFF94)=50.7264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.49 g/mol  logS: -6.3297  SlogP: 3.23087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270585  Sterimol/B1: 2.76795  Sterimol/B2: 3.5464  Sterimol/B3: 4.61027
  Sterimol/B4: 8.65535  Sterimol/L: 19.8516 
 
 Surface and Volume Properties
  Accessible surface: 704.701  Positive charged surface: 449.581  Negative charged surface: 250.996  Volume: 382.375
  Hydrophobic surface: 510.699  Hydrophilic surface: 194.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01606084
ENAMINE-ZINC05268255