MMsINC Database Search


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MMsINC code: MMs00270182

Type: Neutral
Formula: C₁₉H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N(CCCC(=O)n1c2c(nc1)cccc2)C)c1ccc(cc1)C

InChI:

InChI=1/C19H21N3O3S/c1-15-9-11-16(12-10-15)26(24,25)21(2)13-5-8-19(23)22-14-20-17-6-3-4-7-18(17)22/h3-4,6-7,9-12,14H,5,8,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3246 kcal/mol

Physical Properties
Molecular Weight: 371.461 g/mol	logS: -4.35141	SlogP: 3.08582	Reactive groups: 0

Topological Properties
Globularity: 0.0735045	Sterimol/B1: 2.00212	Sterimol/B2: 3.81367	Sterimol/B3: 3.86337
Sterimol/B4: 9.51495	Sterimol/L: 15.907

Surface and Volume Properties
Accessible surface: 620.561	Positive charged surface: 377.2	Negative charged surface: 243.36	Volume: 346.375
Hydrophobic surface: 511.581	Hydrophilic surface: 108.98

Pharmacophoric Properties
Hydrogen bond donors: 0	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.