MMsINC Database Search


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MMsINC code: MMs02032478

Type: Neutral
Formula: C₁₉H₂₀N₂O₃S

SMILES:

S(=O)(=O)(Nc1cc(C)c(cc1)C)c1cc2CC(=O)N3CCCc(c1)c23

InChI:

InChI=1/C19H20N2O3S/c1-12-5-6-16(8-13(12)2)20-25(23,24)17-9-14-4-3-7-21-18(22)11-15(10-17)19(14)21/h5-6,8-10,20H,3-4,7,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0813 kcal/mol

Physical Properties
Molecular Weight: 356.446 g/mol	logS: -4.66017	SlogP: 2.93948	Reactive groups: 0

Topological Properties
Globularity: 0.178365	Sterimol/B1: 3.49004	Sterimol/B2: 4.10595	Sterimol/B3: 4.70832
Sterimol/B4: 7.79464	Sterimol/L: 14.7978

Surface and Volume Properties
Accessible surface: 582.626	Positive charged surface: 367.316	Negative charged surface: 215.311	Volume: 324.25
Hydrophobic surface: 453.754	Hydrophilic surface: 128.872

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.