MMsINC Database Search


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MMsINC code: MMs02989313

Type: Neutral
Formula: C₁₅H₂₅NO₂S

SMILES:

S(=O)(=O)(NCC(CCCC)CC)c1ccc(cc1)C

InChI:

InChI=1/C15H25NO2S/c1-4-6-7-14(5-2)12-16-19(17,18)15-10-8-13(3)9-11-15/h8-11,14,16H,4-7,12H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.5589 kcal/mol

Physical Properties
Molecular Weight: 283.436 g/mol	logS: -4.48841	SlogP: 3.48972	Reactive groups: 0

Topological Properties
Globularity: 0.0773079	Sterimol/B1: 2.46749	Sterimol/B2: 3.07528	Sterimol/B3: 3.94189
Sterimol/B4: 7.08895	Sterimol/L: 16.2536

Surface and Volume Properties
Accessible surface: 558.176	Positive charged surface: 350.596	Negative charged surface: 207.579	Volume: 291.625
Hydrophobic surface: 442.579	Hydrophilic surface: 115.597

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