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ENAMINE-ZINC02652344

 MMsINC code: MMs01276261
Type: Ionized
Formula: C20H20N3O5S2-
SMILES:   s1c2c(nc1CCC(OCC(=O)NCCc1ccc(S(=O)([O-])=[NH])cc1)=O)cccc2
InChI:   InChI=1/C20H21N3O5S2/c21-30(26,27)15-7-5-14(6-8-15)11-12-22-18(24)13-28-20(25)10-9-19-23-16-3-1-2-4-17(16)29-19/h1-8H,9-13H2,(H3,21,22,24,26,27)/p-1

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Potential Energy
Epot(MMFF94)=48.0997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.528 g/mol  logS: -4.47987  SlogP: 2.10254  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0255134  Sterimol/B1: 2.82698  Sterimol/B2: 3.1306  Sterimol/B3: 4.79418
  Sterimol/B4: 6.18909  Sterimol/L: 25.8027 
 
 Surface and Volume Properties
  Accessible surface: 755.166  Positive charged surface: 400.494  Negative charged surface: 354.672  Volume: 390.5
  Hydrophobic surface: 533.015  Hydrophilic surface: 222.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 3  Basic groups: 0
  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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Parent related molecule:


MMs01276260
ENAMINE-ZINC02652344