MMsINC Database Search


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MMsINC code: MMs01074632

Type: Neutral
Formula: C₁₄H₂₁NO₂S

SMILES:

S(=O)(=O)(NC1CCCC1)c1c(cc(cc1C)C)C

InChI:

InChI=1/C14H21NO2S/c1-10-8-11(2)14(12(3)9-10)18(16,17)15-13-6-4-5-7-13/h8-9,13,15H,4-7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6315 kcal/mol

Physical Properties
Molecular Weight: 267.393 g/mol	logS: -2.97364	SlogP: 2.83276	Reactive groups: 0

Topological Properties
Globularity: 0.189591	Sterimol/B1: 2.53033	Sterimol/B2: 3.53523	Sterimol/B3: 5.64653
Sterimol/B4: 5.69174	Sterimol/L: 13.7214

Surface and Volume Properties
Accessible surface: 480.255	Positive charged surface: 309.764	Negative charged surface: 170.491	Volume: 260.625
Hydrophobic surface: 423.571	Hydrophilic surface: 56.684

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.