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IBS-ZINC06759972

 MMsINC code: MMs01970367
Type: Neutral
Formula: C20H19ClN2O4S
SMILES:   Clc1ccc(cc1)CN1c2sc3CCC(Cc3c2C(=O)N(CC(O)=O)C1=O)C
InChI:   InChI=1/C20H19ClN2O4S/c1-11-2-7-15-14(8-11)17-18(26)22(10-16(24)25)20(27)23(19(17)28-15)9-12-3-5-13(21)6-4-12/h3-6,11H,2,7-10H2,1H3,(H,24,25)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=32.75 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.901 g/mol  logS: -5.79299  SlogP: 4.45964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117576  Sterimol/B1: 3.94209  Sterimol/B2: 4.93972  Sterimol/B3: 5.93701
  Sterimol/B4: 6.48603  Sterimol/L: 15.2785 
 
 Surface and Volume Properties
  Accessible surface: 624.737  Positive charged surface: 365.064  Negative charged surface: 259.673  Volume: 361.375
  Hydrophobic surface: 453.456  Hydrophilic surface: 171.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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


MMs01970368
IBS-ZINC06759972