MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02051245

Type: Neutral
Formula: C₁₃H₁₆ClNO₃S

SMILES:

Clc1ccc(cc1)CNC(=O)CC1CCS(=O)(=O)C1

InChI:

InChI=1/C13H16ClNO3S/c14-12-3-1-10(2-4-12)8-15-13(16)7-11-5-6-19(17,18)9-11/h1-4,11H,5-9H2,(H,15,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7566 kcal/mol

Physical Properties
Molecular Weight: 301.794 g/mol	logS: -2.68533	SlogP: 2.0474	Reactive groups: 0

Topological Properties
Globularity: 0.0590665	Sterimol/B1: 2.49958	Sterimol/B2: 3.06985	Sterimol/B3: 3.81579
Sterimol/B4: 4.89213	Sterimol/L: 16.9305

Surface and Volume Properties
Accessible surface: 523.133	Positive charged surface: 272.599	Negative charged surface: 250.533	Volume: 262.5
Hydrophobic surface: 402.419	Hydrophilic surface: 120.714

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.