MMsINC Database Search


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MMsINC code: MMs00848092

Type: Neutral
Formula: C₁₅H₂₁NO₂S

SMILES:

S(=O)(=O)(NC(CC=C)(CC=C)C)c1ccc(cc1)C

InChI:

InChI=1/C15H21NO2S/c1-5-11-15(4,12-6-2)16-19(17,18)14-9-7-13(3)8-10-14/h5-10,16H,1-2,11-12H2,3-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6239 kcal/mol

Physical Properties
Molecular Weight: 279.404 g/mol	logS: -3.40719	SlogP: 3.18422	Reactive groups: 0

Topological Properties
Globularity: 0.12911	Sterimol/B1: 2.85926	Sterimol/B2: 4.94445	Sterimol/B3: 4.99863
Sterimol/B4: 5.47453	Sterimol/L: 14.4119

Surface and Volume Properties
Accessible surface: 491.83	Positive charged surface: 272.12	Negative charged surface: 219.711	Volume: 278.5
Hydrophobic surface: 334.173	Hydrophilic surface: 157.657

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.