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CHEMDIV-ZINC06820745

 MMsINC code: MMs01043811
Type: Neutral
Formula: C19H19ClN2O3S
SMILES:   Clc1cc(NC(=O)C(n2c3c(scc3)cc2C(OC)=O)CC)c(cc1)C
InChI:   InChI=1/C19H19ClN2O3S/c1-4-14(18(23)21-13-9-12(20)6-5-11(13)2)22-15-7-8-26-17(15)10-16(22)19(24)25-3/h5-10,14H,4H2,1-3H3,(H,21,23)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=79.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.891 g/mol  logS: -5.14616  SlogP: 5.13652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237309  Sterimol/B1: 2.57257  Sterimol/B2: 4.57492  Sterimol/B3: 7.49757
  Sterimol/B4: 7.92017  Sterimol/L: 14.048 
 
 Surface and Volume Properties
  Accessible surface: 618.31  Positive charged surface: 320.382  Negative charged surface: 297.928  Volume: 352.625
  Hydrophobic surface: 540.13  Hydrophilic surface: 78.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.