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ASINEX-ZINC01355787

 MMsINC code: MMs00244192
Type: Neutral
Formula: C31H25N3O3S2
SMILES:   s1cc(nc1NC(=O)C(c1ccccc1)c1ccccc1)-c1cc2CCN(S(=O)(=O)c3ccccc
3)c2cc1
InChI:   InChI=1/C31H25N3O3S2/c35-30(29(22-10-4-1-5-11-22)23-12-6-2-7-13-23)33-31-32-27(21-38-31)24-16-17-28-25(20-24)18-19-34(28)39(36,37)26-14-8-3-9-15-26/h1-17,20-21,29H,18-19H2,(H,32,33,35)

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Potential Energy
Epot(MMFF94)=147.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 551.691 g/mol  logS: -8.84664  SlogP: 6.33207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473016  Sterimol/B1: 2.40122  Sterimol/B2: 4.12045  Sterimol/B3: 4.2779
  Sterimol/B4: 8.92658  Sterimol/L: 22.4604 
 
 Surface and Volume Properties
  Accessible surface: 846.317  Positive charged surface: 445.374  Negative charged surface: 400.943  Volume: 504.625
  Hydrophobic surface: 748.04  Hydrophilic surface: 98.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.