MMsINC Database Search


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MMsINC code: MMs01027118

Type: Neutral
Formula: C₁₉H₂₀N₂O₂S

SMILES:

S(c1c2c([nH]c1C(=O)NCCOC)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C19H20N2O2S/c1-13-7-9-14(10-8-13)24-18-15-5-3-4-6-16(15)21-17(18)19(22)20-11-12-23-2/h3-10,21H,11-12H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8416 kcal/mol

Physical Properties
Molecular Weight: 340.447 g/mol	logS: -5.43565	SlogP: 4.00372	Reactive groups: 0

Topological Properties
Globularity: 0.101818	Sterimol/B1: 2.40822	Sterimol/B2: 2.45427	Sterimol/B3: 6.07779
Sterimol/B4: 10.3217	Sterimol/L: 16.0318

Surface and Volume Properties
Accessible surface: 621.742	Positive charged surface: 401.018	Negative charged surface: 217.865	Volume: 332.125
Hydrophobic surface: 564.16	Hydrophilic surface: 57.582

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.