MMsINC Database Search


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MMsINC code: MMs01053749

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(=O)(=O)(Nc1c(cccc1C)C)c1cc2CC(N(c2cc1)C(=O)C)C

InChI:

InChI=1/C19H22N2O3S/c1-12-6-5-7-13(2)19(12)20-25(23,24)17-8-9-18-16(11-17)10-14(3)21(18)15(4)22/h5-9,11,14,20H,10H2,1-4H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0504 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -3.9822	SlogP: 3.40171	Reactive groups: 0

Topological Properties
Globularity: 0.192132	Sterimol/B1: 2.23875	Sterimol/B2: 4.41459	Sterimol/B3: 5.78558
Sterimol/B4: 6.55579	Sterimol/L: 14.4668

Surface and Volume Properties
Accessible surface: 566.854	Positive charged surface: 340.64	Negative charged surface: 226.214	Volume: 333.625
Hydrophobic surface: 445.502	Hydrophilic surface: 121.352

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.