MMsINC Database Search


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MMsINC code: MMs00418149

Type: Neutral
Formula: C₁₉H₂₀N₂O₂S

SMILES:

S1c2c(N(c3c1cccc3)C(=O)CNCC1OCCC1)cccc2

InChI:

InChI=1/C19H20N2O2S/c22-19(13-20-12-14-6-5-11-23-14)21-15-7-1-3-9-17(15)24-18-10-4-2-8-16(18)21/h1-4,7-10,14,20H,5-6,11-13H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=197.163 kcal/mol

Physical Properties
Molecular Weight: 340.447 g/mol	logS: -4.37085	SlogP: 3.5845	Reactive groups: 0

Topological Properties
Globularity: 0.0699498	Sterimol/B1: 2.59011	Sterimol/B2: 3.14462	Sterimol/B3: 4.69513
Sterimol/B4: 8.97417	Sterimol/L: 16.0785

Surface and Volume Properties
Accessible surface: 581.801	Positive charged surface: 373.242	Negative charged surface: 208.559	Volume: 320
Hydrophobic surface: 496.067	Hydrophilic surface: 85.734

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.