MMsINC Database Search


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MMsINC code: MMs01995213

Type: Neutral
Formula: C₁₆H₂₅NO₃S

SMILES:

S(=O)(=O)(NC1CCCCCC1)c1cc(C)c(OC)cc1C

InChI:

InChI=1/C16H25NO3S/c1-12-11-16(13(2)10-15(12)20-3)21(18,19)17-14-8-6-4-5-7-9-14/h10-11,14,17H,4-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2057 kcal/mol

Physical Properties
Molecular Weight: 311.446 g/mol	logS: -3.58054	SlogP: 3.31314	Reactive groups: 0

Topological Properties
Globularity: 0.236071	Sterimol/B1: 2.08686	Sterimol/B2: 4.56605	Sterimol/B3: 4.73596
Sterimol/B4: 7.59738	Sterimol/L: 13.5124

Surface and Volume Properties
Accessible surface: 536.242	Positive charged surface: 373.441	Negative charged surface: 162.801	Volume: 302
Hydrophobic surface: 465.396	Hydrophilic surface: 70.846

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.