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CHEMDIV-ZINC02959336

 MMsINC code: MMs00898491
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)=91.4232 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: 0.0584509  Sterimol/B1: 2.29098  Sterimol/B2: 3.74103  Sterimol/B3: 6.13805
  Sterimol/B4: 9.16937  Sterimol/L: 19.8297 
 
 Surface and Volume Properties
  Accessible surface: 787.522  Positive charged surface: 450.934  Negative charged surface: 336.588  Volume: 454.625
  Hydrophobic surface: 611.235  Hydrophilic surface: 176.287
 
 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


MMs00898492
CHEMDIV-ZINC02959336