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CHEMDIV-ZINC03670190

 MMsINC code: MMs00916436
Type: Neutral
Formula: C20H16ClN3O3S
SMILES:   Clc1ccc(N2C(O)(c3c(NC2=O)cccc3)C(=O)NCc2sccc2)cc1
InChI:   InChI=1/C20H16ClN3O3S/c21-13-7-9-14(10-8-13)24-19(26)23-17-6-2-1-5-16(17)20(24,27)18(25)22-12-15-4-3-11-28-15/h1-11,27H,12H2,(H,22,25)(H,23,26)/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=83.7203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.885 g/mol  logS: -5.60331  SlogP: 4.493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217322  Sterimol/B1: 2.47006  Sterimol/B2: 3.17545  Sterimol/B3: 5.46587
  Sterimol/B4: 9.69968  Sterimol/L: 15.0082 
 
 Surface and Volume Properties
  Accessible surface: 627.388  Positive charged surface: 283.405  Negative charged surface: 343.983  Volume: 358
  Hydrophobic surface: 512.749  Hydrophilic surface: 114.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.