MMsINC Database Search


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MMsINC code: MMs00114606

Type: Neutral
Formula: C₁₅H₁₇NO₃S

SMILES:

S(=O)(=O)(Nc1ccccc1OCC)Cc1ccccc1

InChI:

InChI=1/C15H17NO3S/c1-2-19-15-11-7-6-10-14(15)16-20(17,18)12-13-8-4-3-5-9-13/h3-11,16H,2,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.898 kcal/mol

Physical Properties
Molecular Weight: 291.371 g/mol	logS: -3.36835	SlogP: 3.2936	Reactive groups: 0

Topological Properties
Globularity: 0.0663026	Sterimol/B1: 2.12605	Sterimol/B2: 2.70823	Sterimol/B3: 4.36026
Sterimol/B4: 8.02415	Sterimol/L: 15.3914

Surface and Volume Properties
Accessible surface: 530.019	Positive charged surface: 313.704	Negative charged surface: 216.316	Volume: 272.875
Hydrophobic surface: 430.933	Hydrophilic surface: 99.086

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.