MMsINC Database Search


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MMsINC code: MMs00444720

Type: Neutral
Formula: C₂₀H₂₁N₃O₃S₂

SMILES:

s1cc(S(=O)(=O)N(CCc2ccccc2)C)cc1C(=O)Nc1nccc(c1)C

InChI:

InChI=1/C20H21N3O3S2/c1-15-8-10-21-19(12-15)22-20(24)18-13-17(14-27-18)28(25,26)23(2)11-9-16-6-4-3-5-7-16/h3-8,10,12-14H,9,11H2,1-2H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9838 kcal/mol

Physical Properties
Molecular Weight: 415.538 g/mol	logS: -4.43151	SlogP: 3.56699	Reactive groups: 0

Topological Properties
Globularity: 0.0562208	Sterimol/B1: 2.52148	Sterimol/B2: 5.26927	Sterimol/B3: 6.08425
Sterimol/B4: 6.83543	Sterimol/L: 16.8395

Surface and Volume Properties
Accessible surface: 668.527	Positive charged surface: 376.831	Negative charged surface: 291.696	Volume: 378.375
Hydrophobic surface: 557.911	Hydrophilic surface: 110.616

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.