MMsINC Database Search


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MMsINC code: MMs01631785

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(=O)N(Cc1ccc(cc1)C)C

InChI:

InChI=1/C20H24N2O3S/c1-16-8-10-17(11-9-16)15-21(2)20(23)18-6-5-7-19(14-18)26(24,25)22-12-3-4-13-22/h5-11,14H,3-4,12-13,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6286 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -4.13278	SlogP: 3.31812	Reactive groups: 0

Topological Properties
Globularity: 0.0751436	Sterimol/B1: 2.38668	Sterimol/B2: 3.535	Sterimol/B3: 5.27711
Sterimol/B4: 7.95413	Sterimol/L: 17.6936

Surface and Volume Properties
Accessible surface: 635.781	Positive charged surface: 409.511	Negative charged surface: 226.27	Volume: 356.5
Hydrophobic surface: 545.031	Hydrophilic surface: 90.75

Pharmacophoric Properties
Hydrogen bond donors: 0	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.