MMsINC Database Search


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MMsINC code: MMs02723414

Type: Neutral
Formula: C₂₅H₂₆N₂O₃S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1ccc(cc1)CCC(=O)N1CCc2c(C1)cccc2

InChI:

InChI=1/C25H26N2O3S/c28-25(27-17-16-22-8-4-5-9-23(22)19-27)15-12-20-10-13-24(14-11-20)31(29,30)26-18-21-6-2-1-3-7-21/h1-11,13-14,26H,12,15-19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0576 kcal/mol

Physical Properties
Molecular Weight: 434.56 g/mol	logS: -4.92606	SlogP: 4.21534	Reactive groups: 0

Topological Properties
Globularity: 0.0328184	Sterimol/B1: 2.95723	Sterimol/B2: 3.76499	Sterimol/B3: 4.14368
Sterimol/B4: 5.97869	Sterimol/L: 22.7143

Surface and Volume Properties
Accessible surface: 749.575	Positive charged surface: 429.924	Negative charged surface: 319.651	Volume: 415.375
Hydrophobic surface: 633.952	Hydrophilic surface: 115.623

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.