MMsINC Database Search


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MMsINC code: MMs02948091

Type: Neutral
Formula: C₁₉H₂₅NO₃S

SMILES:

S(=O)(=O)(NC(C)c1ccccc1)c1cc(C)c(OCCC)cc1C

InChI:

InChI=1/C19H25NO3S/c1-5-11-23-18-12-15(3)19(13-14(18)2)24(21,22)20-16(4)17-9-7-6-8-10-17/h6-10,12-13,16,20H,5,11H2,1-4H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5088 kcal/mol

Physical Properties
Molecular Weight: 347.479 g/mol	logS: -4.21827	SlogP: 4.22724	Reactive groups: 0

Topological Properties
Globularity: 0.100872	Sterimol/B1: 2.2755	Sterimol/B2: 2.52239	Sterimol/B3: 6.32419
Sterimol/B4: 7.13748	Sterimol/L: 18.3489

Surface and Volume Properties
Accessible surface: 622.35	Positive charged surface: 365.886	Negative charged surface: 256.464	Volume: 343.75
Hydrophobic surface: 515.1	Hydrophilic surface: 107.25

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.