MMsINC Database Search


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MMsINC code: MMs00179253

Type: Neutral
Formula: C₂₄H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C(=O)Nc1ccc(cc1)C)c1cc(C)c(cc1)C)C

InChI:

InChI=1/C24H26N2O3S/c1-17-5-12-22(13-6-17)25-24(27)21-10-8-20(9-11-21)16-26(30(4,28)29)23-14-7-18(2)19(3)15-23/h5-15H,16H2,1-4H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.56 kcal/mol

Physical Properties
Molecular Weight: 422.549 g/mol	logS: -6.45809	SlogP: 5.09676	Reactive groups: 0

Topological Properties
Globularity: 0.076168	Sterimol/B1: 3.7395	Sterimol/B2: 4.5344	Sterimol/B3: 4.66097
Sterimol/B4: 7.03675	Sterimol/L: 18.7021

Surface and Volume Properties
Accessible surface: 699.851	Positive charged surface: 387.884	Negative charged surface: 311.966	Volume: 406.5
Hydrophobic surface: 591.939	Hydrophilic surface: 107.912

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.