MMsINC Database Search


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MMsINC code: MMs01020767

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)CC)c1cc2c(N(C)C(=O)C2(C)C)cc1

InChI:

InChI=1/C19H22N2O3S/c1-5-13-6-8-14(9-7-13)20-25(23,24)15-10-11-17-16(12-15)19(2,3)18(22)21(17)4/h6-12,20H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5453 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -4.71937	SlogP: 3.30377	Reactive groups: 0

Topological Properties
Globularity: 0.137469	Sterimol/B1: 3.49891	Sterimol/B2: 4.23663	Sterimol/B3: 5.17477
Sterimol/B4: 6.77012	Sterimol/L: 15.9636

Surface and Volume Properties
Accessible surface: 595.651	Positive charged surface: 375.238	Negative charged surface: 220.413	Volume: 336.875
Hydrophobic surface: 427.892	Hydrophilic surface: 167.759

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.