MMsINC Database Search


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MMsINC code: MMs02294986

Type: Neutral
Formula: C₂₄H₂₈N₂O₂S

SMILES:

S(=O)(=O)(c1cc2c(N(C)C(=C)C2(C)C)cc1)c1cc2c(N(C)C(=C)C2(C)C)
cc1

InChI:

InChI=1/C24H28N2O2S/c1-15-23(3,4)19-13-17(9-11-21(19)25(15)7)29(27,28)18-10-12-22-20(14-18)24(5,6)16(2)26(22)8/h9-14H,1-2H2,3-8H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.61 kcal/mol

Physical Properties
Molecular Weight: 408.566 g/mol	logS: -5.50263	SlogP: 5.0016	Reactive groups: 1

Topological Properties
Globularity: 0.122298	Sterimol/B1: 2.35567	Sterimol/B2: 3.66249	Sterimol/B3: 5.78927
Sterimol/B4: 7.22831	Sterimol/L: 16.2823

Surface and Volume Properties
Accessible surface: 665.444	Positive charged surface: 415.544	Negative charged surface: 249.9	Volume: 405.875
Hydrophobic surface: 484.954	Hydrophilic surface: 180.49

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.