MMsINC Database Search


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MMsINC code: MMs02942041

Type: Neutral
Formula: C₂₄H₂₆N₂O₃S₂

SMILES:

S(Cc1ccc(cc1)C(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1)c1ccccc1

InChI:

InChI=1/C24H26N2O3S2/c1-3-26(4-2)31(28,29)23-16-14-21(15-17-23)25-24(27)20-12-10-19(11-13-20)18-30-22-8-6-5-7-9-22/h5-17H,3-4,18H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6131 kcal/mol

Physical Properties
Molecular Weight: 454.615 g/mol	logS: -6.71215	SlogP: 5.5281	Reactive groups: 0

Topological Properties
Globularity: 0.0280694	Sterimol/B1: 2.51929	Sterimol/B2: 2.81721	Sterimol/B3: 5.22084
Sterimol/B4: 6.37872	Sterimol/L: 24.5815

Surface and Volume Properties
Accessible surface: 758.38	Positive charged surface: 421.13	Negative charged surface: 337.25	Volume: 430.5
Hydrophobic surface: 592.248	Hydrophilic surface: 166.132

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: 0

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Ions/Tautomers related molecules: no related molecules available.