MMsINC Database Search


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MMsINC code: MMs00899131

Type: Neutral
Formula: C₁₃H₁₈ClNO₄S

SMILES:

Clc1cc(ccc1)CS(=O)(=O)CCC(=O)NCCOC

InChI:

InChI=1/C13H18ClNO4S/c1-19-7-6-15-13(16)5-8-20(17,18)10-11-3-2-4-12(14)9-11/h2-4,9H,5-8,10H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2388 kcal/mol

Physical Properties
Molecular Weight: 319.809 g/mol	logS: -2.40103	SlogP: 1.6739	Reactive groups: 0

Topological Properties
Globularity: 0.0387884	Sterimol/B1: 3.10721	Sterimol/B2: 3.12596	Sterimol/B3: 3.74673
Sterimol/B4: 5.1922	Sterimol/L: 18.8211

Surface and Volume Properties
Accessible surface: 575.64	Positive charged surface: 360.972	Negative charged surface: 214.667	Volume: 281.5
Hydrophobic surface: 469.49	Hydrophilic surface: 106.15

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.