MMsINC Database Search


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MMsINC code: MMs01382745

Type: Neutral
Formula: C₁₅H₂₁NO₃S

SMILES:

S(=O)(=O)(C)c1ccc(cc1)C(=O)NC1CCC(CC1)C

InChI:

InChI=1/C15H21NO3S/c1-11-3-7-13(8-4-11)16-15(17)12-5-9-14(10-6-12)20(2,18)19/h5-6,9-11,13H,3-4,7-8H2,1-2H3,(H,16,17)/t11-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1363 kcal/mol

Physical Properties
Molecular Weight: 295.403 g/mol	logS: -3.65806	SlogP: 2.3986	Reactive groups: 0

Topological Properties
Globularity: 0.0860877	Sterimol/B1: 1.969	Sterimol/B2: 3.37868	Sterimol/B3: 4.1894
Sterimol/B4: 6.98087	Sterimol/L: 14.7063

Surface and Volume Properties
Accessible surface: 528.758	Positive charged surface: 319.08	Negative charged surface: 209.678	Volume: 280.25
Hydrophobic surface: 408.773	Hydrophilic surface: 119.985

Pharmacophoric Properties
Hydrogen bond donors: 1	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.