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CHEMDIV-ZINC02959345

 MMsINC code: MMs00898494
Type: Neutral
Formula: C24H25ClN4O4S2
SMILES:   Clc1ccc(cc1NC=1SC2C(N=1)CS(=O)(=O)C2)C(=O)N1CCN(CC1)c1ccc(cc
1)C(=O)C
InChI:   InChI=1/C24H25ClN4O4S2/c1-15(30)16-2-5-18(6-3-16)28-8-10-29(11-9-28)23(31)17-4-7-19(25)20(12-17)26-24-27-21-13-35(32,33)14-22(21)34-24/h2-7,12,21-22H,8-11,13-14H2,1H3,(H,26,27)/t21-,22+/m1/s1

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Potential Energy
Epot(MMFF94)=200.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 533.073 g/mol  logS: -6.09572  SlogP: 3.1853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928198  Sterimol/B1: 3.45532  Sterimol/B2: 4.68218  Sterimol/B3: 4.68999
  Sterimol/B4: 9.54608  Sterimol/L: 18.2645 
 
 Surface and Volume Properties
  Accessible surface: 775.293  Positive charged surface: 430.946  Negative charged surface: 344.347  Volume: 453.125
  Hydrophobic surface: 556.449  Hydrophilic surface: 218.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.