MMsINC Database Search


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MMsINC code: MMs01431713

Type: Neutral
Formula: C₂₀H₁₈N₂O₂S

SMILES:

S(CC(=O)NCC=C)c1oc(c(n1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C20H18N2O2S/c1-2-13-21-17(23)14-25-20-22-18(15-9-5-3-6-10-15)19(24-20)16-11-7-4-8-12-16/h2-12H,1,13-14H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3806 kcal/mol

Physical Properties
Molecular Weight: 350.442 g/mol	logS: -7.28171	SlogP: 4.4029	Reactive groups: 0

Topological Properties
Globularity: 0.0302308	Sterimol/B1: 2.61286	Sterimol/B2: 3.75745	Sterimol/B3: 5.66047
Sterimol/B4: 5.70133	Sterimol/L: 19.2802

Surface and Volume Properties
Accessible surface: 641.093	Positive charged surface: 365.076	Negative charged surface: 276.017	Volume: 340.25
Hydrophobic surface: 466.6	Hydrophilic surface: 174.493

Pharmacophoric Properties
Hydrogen bond donors: 1	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.