MMsINC Database Search


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MMsINC code: MMs02032485

Type: Neutral
Formula: C₁₉H₂₁N₃O₃S

SMILES:

S(=O)(=O)(Nc1ccc(N(C)C)cc1)c1cc2CC(=O)N3CCCc(c1)c23

InChI:

InChI=1/C19H21N3O3S/c1-21(2)16-7-5-15(6-8-16)20-26(24,25)17-10-13-4-3-9-22-18(23)12-14(11-17)19(13)22/h5-8,10-11,20H,3-4,9,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0872 kcal/mol

Physical Properties
Molecular Weight: 371.461 g/mol	logS: -3.63974	SlogP: 2.38864	Reactive groups: 0

Topological Properties
Globularity: 0.17639	Sterimol/B1: 2.29036	Sterimol/B2: 3.54997	Sterimol/B3: 6.209
Sterimol/B4: 7.63454	Sterimol/L: 14.6686

Surface and Volume Properties
Accessible surface: 591.653	Positive charged surface: 420.329	Negative charged surface: 171.324	Volume: 337.5
Hydrophobic surface: 463.564	Hydrophilic surface: 128.089

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.