MMsINC Database Search


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MMsINC code: MMs03303482

Type: Neutral
Formula: C₁₅H₂₃NO₂S

SMILES:

S(=O)(=O)(NC1CCCC(C)C1C)c1ccc(cc1)C

InChI:

InChI=1/C15H23NO2S/c1-11-7-9-14(10-8-11)19(17,18)16-15-6-4-5-12(2)13(15)3/h7-10,12-13,15-16H,4-6H2,1-3H3/t12-,13-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3419 kcal/mol

Physical Properties
Molecular Weight: 281.42 g/mol	logS: -3.88491	SlogP: 3.09802	Reactive groups: 0

Topological Properties
Globularity: 0.10806	Sterimol/B1: 2.74862	Sterimol/B2: 2.99566	Sterimol/B3: 4.48786
Sterimol/B4: 6.88306	Sterimol/L: 14.465

Surface and Volume Properties
Accessible surface: 496.366	Positive charged surface: 304.781	Negative charged surface: 191.585	Volume: 278.375
Hydrophobic surface: 384.206	Hydrophilic surface: 112.16

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.