MMsINC Database Search


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MMsINC code: MMs02687280

Type: Neutral
Formula: C₁₅H₂₅NO₂S

SMILES:

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

InChI:

InChI=1/C15H25NO2S/c1-6-13(4)16(14(5)7-2)19(17,18)15-10-8-12(3)9-11-15/h8-11,13-14H,6-7H2,1-5H3/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8143 kcal/mol

Physical Properties
Molecular Weight: 283.436 g/mol	logS: -3.48474	SlogP: 3.58272	Reactive groups: 0

Topological Properties
Globularity: 0.18959	Sterimol/B1: 2.44492	Sterimol/B2: 3.06009	Sterimol/B3: 5.61971
Sterimol/B4: 5.6598	Sterimol/L: 13.7807

Surface and Volume Properties
Accessible surface: 481.706	Positive charged surface: 303.594	Negative charged surface: 178.112	Volume: 290.875
Hydrophobic surface: 380.048	Hydrophilic surface: 101.658

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.