MMsINC Database Search


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MMsINC code: MMs02024628

Type: Neutral
Formula: C₂₀H₂₀N₂O₃S

SMILES:

s1cc(nc1-c1ccc(OC)cc1)CCNC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C20H20N2O3S/c1-24-17-7-3-14(4-8-17)19(23)21-12-11-16-13-26-20(22-16)15-5-9-18(25-2)10-6-15/h3-10,13H,11-12H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7026 kcal/mol

Physical Properties
Molecular Weight: 368.457 g/mol	logS: -5.16935	SlogP: 3.79977	Reactive groups: 0

Topological Properties
Globularity: 0.0246584	Sterimol/B1: 2.03025	Sterimol/B2: 2.96302	Sterimol/B3: 4.08861
Sterimol/B4: 8.92123	Sterimol/L: 21.3606

Surface and Volume Properties
Accessible surface: 667.427	Positive charged surface: 427.405	Negative charged surface: 240.022	Volume: 351.75
Hydrophobic surface: 589.402	Hydrophilic surface: 78.025

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.