MMsINC Database Search


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MMsINC code: MMs01593046

Type: Neutral
Formula: C₁₉H₂₁NO₃S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)\C=C\c1ccc(cc1)CC

InChI:

InChI=1/C19H21NO3S/c1-4-15-5-7-16(8-6-15)9-14-19(21)17-10-12-18(13-11-17)24(22,23)20(2)3/h5-14H,4H2,1-3H3/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1553 kcal/mol

Physical Properties
Molecular Weight: 343.447 g/mol	logS: -4.86621	SlogP: 3.39537	Reactive groups: 1

Topological Properties
Globularity: 0.0281889	Sterimol/B1: 2.8471	Sterimol/B2: 3.18293	Sterimol/B3: 4.11273
Sterimol/B4: 6.41006	Sterimol/L: 19.2515

Surface and Volume Properties
Accessible surface: 614.941	Positive charged surface: 364.813	Negative charged surface: 250.128	Volume: 333.375
Hydrophobic surface: 502.864	Hydrophilic surface: 112.077

Pharmacophoric Properties
Hydrogen bond donors: 0	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.