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CHEMDIV-ZINC02959304

 MMsINC code: MMs00898480
Type: Neutral
Formula: C22H22ClFN4O3S2
SMILES:   Clc1ccc(cc1NC=1SC2C(N=1)CS(=O)(=O)C2)C(=O)N1CCN(CC1)c1ccc(F)
cc1
InChI:   InChI=1/C22H22ClFN4O3S2/c23-17-6-1-14(11-18(17)25-22-26-19-12-33(30,31)13-20(19)32-22)21(29)28-9-7-27(8-10-28)16-4-2-15(24)3-5-16/h1-6,11,19-20H,7-10,12-13H2,(H,25,26)/t19-,20+/m1/s1

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Potential Energy
Epot(MMFF94)=185.275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 509.026 g/mol  logS: -6.07843  SlogP: 3.1218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110948  Sterimol/B1: 3.17331  Sterimol/B2: 5.08823  Sterimol/B3: 6.00056
  Sterimol/B4: 7.01118  Sterimol/L: 16.8921 
 
 Surface and Volume Properties
  Accessible surface: 731.093  Positive charged surface: 390.21  Negative charged surface: 340.883  Volume: 420.75
  Hydrophobic surface: 551.107  Hydrophilic surface: 179.986
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.