MMsINC Database Search


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MMsINC code: MMs02020838

Type: Neutral
Formula: C₁₉H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)NCc1cc2cc([nH]c2cc1)C

InChI:

InChI=1/C19H21N3O3S/c1-13-10-16-11-14(4-9-18(16)21-13)12-20-19(23)15-5-7-17(8-6-15)26(24,25)22(2)3/h4-11,21H,12H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1528 kcal/mol

Physical Properties
Molecular Weight: 371.461 g/mol	logS: -3.81576	SlogP: 2.92302	Reactive groups: 0

Topological Properties
Globularity: 0.0507438	Sterimol/B1: 2.32827	Sterimol/B2: 3.16999	Sterimol/B3: 4.55977
Sterimol/B4: 7.70215	Sterimol/L: 18.8924

Surface and Volume Properties
Accessible surface: 650.703	Positive charged surface: 401.598	Negative charged surface: 243.541	Volume: 347
Hydrophobic surface: 518.933	Hydrophilic surface: 131.77

Pharmacophoric Properties
Hydrogen bond donors: 2	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.