MMsINC Database Search


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MMsINC code: MMs02060777

Type: Neutral
Formula: C₁₉H₂₀N₂O₃S₂

SMILES:

s1cc(nc1-c1ccc(cc1)C)CCNS(=O)(=O)c1ccc(OC)cc1

InChI:

InChI=1/C19H20N2O3S2/c1-14-3-5-15(6-4-14)19-21-16(13-25-19)11-12-20-26(22,23)18-9-7-17(24-2)8-10-18/h3-10,13,20H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6723 kcal/mol

Physical Properties
Molecular Weight: 388.512 g/mol	logS: -5.28474	SlogP: 3.64809	Reactive groups: 0

Topological Properties
Globularity: 0.0561727	Sterimol/B1: 3.11139	Sterimol/B2: 3.96113	Sterimol/B3: 4.53965
Sterimol/B4: 9.33926	Sterimol/L: 15.3502

Surface and Volume Properties
Accessible surface: 663.986	Positive charged surface: 375.59	Negative charged surface: 288.395	Volume: 357.5
Hydrophobic surface: 557.139	Hydrophilic surface: 106.847

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.