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NANOSIN-ZINC01469799

 MMsINC code: MMs02193868
Type: Neutral
Formula: C25H22ClN3O5S
SMILES:   Clc1ccc(cc1)C1N(Cc2cccnc2)C(=O)C(=O)C1C(=O)c1ccc(S(=O)(=O)N(
C)C)cc1
InChI:   InChI=1/C25H22ClN3O5S/c1-28(2)35(33,34)20-11-7-18(8-12-20)23(30)21-22(17-5-9-19(26)10-6-17)29(25(32)24(21)31)15-16-4-3-13-27-14-16/h3-14,21-22H,15H2,1-2H3/t21-,22+/m0/s1

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Potential Energy
Epot(MMFF94)=86.1898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.986 g/mol  logS: -4.91855  SlogP: 3.4989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101639  Sterimol/B1: 3.41668  Sterimol/B2: 5.71533  Sterimol/B3: 6.67718
  Sterimol/B4: 7.97081  Sterimol/L: 17.0406 
 
 Surface and Volume Properties
  Accessible surface: 751.409  Positive charged surface: 414.707  Negative charged surface: 336.702  Volume: 448
  Hydrophobic surface: 585.847  Hydrophilic surface: 165.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules


MMs02193870
NANOSIN-ZINC01469799


MMs02193872
NANOSIN-ZINC01469799


MMs02193869
NANOSIN-ZINC01469799


MMs02193871
NANOSIN-ZINC01469799