MMsINC Database Search


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MMsINC code: MMs02765135

Type: Neutral
Formula: C₂₅H₂₈N₂O₃S₂

SMILES:

S(Cc1ccc(cc1)C(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C25H28N2O3S2/c1-4-27(5-2)32(29,30)24-16-12-22(13-17-24)26-25(28)21-10-8-20(9-11-21)18-31-23-14-6-19(3)7-15-23/h6-17H,4-5,18H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1307 kcal/mol

Physical Properties
Molecular Weight: 468.642 g/mol	logS: -7.18607	SlogP: 5.83652	Reactive groups: 0

Topological Properties
Globularity: 0.0251962	Sterimol/B1: 2.52685	Sterimol/B2: 2.65728	Sterimol/B3: 5.15564
Sterimol/B4: 6.50985	Sterimol/L: 25.6516

Surface and Volume Properties
Accessible surface: 778.566	Positive charged surface: 437.311	Negative charged surface: 341.255	Volume: 447.375
Hydrophobic surface: 612.085	Hydrophilic surface: 166.481

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.