MMsINC Database Search


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MMsINC code: MMs00527870

Type: Neutral
Formula: C₁₉H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1oc2c(n1)cccc2)c1cc(ccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.361 kcal/mol

Physical Properties
Molecular Weight: 371.461 g/mol	logS: -5.03517	SlogP: 2.95554	Reactive groups: 0

Topological Properties
Globularity: 0.0340766	Sterimol/B1: 2.42091	Sterimol/B2: 2.55746	Sterimol/B3: 4.71709
Sterimol/B4: 6.86131	Sterimol/L: 18.9262

Surface and Volume Properties
Accessible surface: 602.974	Positive charged surface: 369.786	Negative charged surface: 233.188	Volume: 340.25
Hydrophobic surface: 503.148	Hydrophilic surface: 99.826

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.