MMsINC Database Search


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MMsINC code: MMs02714297

Type: Neutral
Formula: C₁₃H₂₁NO₃S

SMILES:

S(=O)(=O)(NC(CCC)C)c1cc(C)c(OC)cc1

InChI:

InChI=1/C13H21NO3S/c1-5-6-11(3)14-18(15,16)12-7-8-13(17-4)10(2)9-12/h7-9,11,14H,5-6H2,1-4H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.3284 kcal/mol

Physical Properties
Molecular Weight: 271.381 g/mol	logS: -2.80512	SlogP: 2.47052	Reactive groups: 0

Topological Properties
Globularity: 0.222761	Sterimol/B1: 2.14127	Sterimol/B2: 3.52941	Sterimol/B3: 5.61604
Sterimol/B4: 7.97592	Sterimol/L: 13.2268

Surface and Volume Properties
Accessible surface: 504.668	Positive charged surface: 345.225	Negative charged surface: 159.443	Volume: 267.875
Hydrophobic surface: 380.961	Hydrophilic surface: 123.707

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

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.