MMsINC Database Search


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MMsINC code: MMs02932866

Type: Neutral
Formula: C₁₄H₁₇NO₂S

SMILES:

S(=O)(=O)(NCC(C)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C14H17NO2S/c1-11(2)10-15-18(16,17)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11,15H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.352 kcal/mol

Physical Properties
Molecular Weight: 263.361 g/mol	logS: -3.83149	SlogP: 2.7741	Reactive groups: 0

Topological Properties
Globularity: 0.1321	Sterimol/B1: 2.11849	Sterimol/B2: 4.54165	Sterimol/B3: 4.81811
Sterimol/B4: 6.16182	Sterimol/L: 13.629

Surface and Volume Properties
Accessible surface: 490.588	Positive charged surface: 268.706	Negative charged surface: 211.308	Volume: 253.25
Hydrophobic surface: 371.885	Hydrophilic surface: 118.703

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.