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CHEMDIV-ZINC02959334

 MMsINC code: MMs00898489
Type: Neutral
Formula: C24H27ClN4O3S2
SMILES:   Clc1ccc(cc1NC=1SC2C(N=1)CS(=O)(=O)C2)C(=O)NC1CCN(CC1)Cc1cccc
c1
InChI:   InChI=1/C24H27ClN4O3S2/c25-19-7-6-17(12-20(19)27-24-28-21-14-34(31,32)15-22(21)33-24)23(30)26-18-8-10-29(11-9-18)13-16-4-2-1-3-5-16/h1-7,12,18,21-22H,8-11,13-15H2,(H,26,30)(H,27,28)/t21-,22-/m1/s1

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Potential Energy
Epot(MMFF94)=95.8927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 519.09 g/mol  logS: -6.23702  SlogP: 3.6811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061876  Sterimol/B1: 2.38449  Sterimol/B2: 5.00195  Sterimol/B3: 6.72053
  Sterimol/B4: 8.18299  Sterimol/L: 21.3079 
 
 Surface and Volume Properties
  Accessible surface: 789.355  Positive charged surface: 448.049  Negative charged surface: 341.306  Volume: 454.375
  Hydrophobic surface: 608.796  Hydrophilic surface: 180.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00898490
CHEMDIV-ZINC02959334