MMsINC Database Search


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MMsINC code: MMs02312278

Type: Neutral
Formula: C₁₃H₁₇NO₃S

SMILES:

S1(=O)(=O)N(CCCCCC)C(=O)c2c1cccc2

InChI:

InChI=1/C13H17NO3S/c1-2-3-4-7-10-14-13(15)11-8-5-6-9-12(11)18(14,16)17/h5-6,8-9H,2-4,7,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.3926 kcal/mol

Physical Properties
Molecular Weight: 267.349 g/mol	logS: -3.90111	SlogP: 2.4114	Reactive groups: 0

Topological Properties
Globularity: 0.0583394	Sterimol/B1: 2.38134	Sterimol/B2: 3.54639	Sterimol/B3: 4.62201
Sterimol/B4: 4.90698	Sterimol/L: 16.7395

Surface and Volume Properties
Accessible surface: 497.359	Positive charged surface: 293.238	Negative charged surface: 204.122	Volume: 247.125
Hydrophobic surface: 373.589	Hydrophilic surface: 123.77

Pharmacophoric Properties
Hydrogen bond donors: 0	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.