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ANALYTICONDISCOVERY-ZINC08296731

 MMsINC code: MMs00039533
Type: Neutral
Formula: C20H19N3O5S
SMILES:   s1cccc1-c1cc2c(NC(=O)C3N(CCC3NC(=O)CCC(O)=O)C2=O)cc1
InChI:   InChI=1/C20H19N3O5S/c24-16(5-6-17(25)26)21-14-7-8-23-18(14)19(27)22-13-4-3-11(10-12(13)20(23)28)15-2-1-9-29-15/h1-4,9-10,14,18H,5-8H2,(H,21,24)(H,22,27)(H,25,26)/t14-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=88.468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.454 g/mol  logS: -4.10774  SlogP: 1.9313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077123  Sterimol/B1: 3.03395  Sterimol/B2: 3.19097  Sterimol/B3: 5.69905
  Sterimol/B4: 6.99024  Sterimol/L: 20.3111 
 
 Surface and Volume Properties
  Accessible surface: 662.702  Positive charged surface: 375.875  Negative charged surface: 286.827  Volume: 360.875
  Hydrophobic surface: 429.397  Hydrophilic surface: 233.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00039534
ANALYTICONDISCOVERY-ZINC08296731