MMsINC Database Search


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

MMsINC code: MMs00917391

Type: Neutral
Formula: C₁₅H₁₆ClNO₃S₂

SMILES:

Clc1ccccc1CCNC(=O)CCS(=O)(=O)c1sccc1

InChI:

InChI=1/C15H16ClNO3S2/c16-13-5-2-1-4-12(13)7-9-17-14(18)8-11-22(19,20)15-6-3-10-21-15/h1-6,10H,7-9,11H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9752 kcal/mol

Physical Properties
Molecular Weight: 357.882 g/mol	logS: -4.10873	SlogP: 2.92417	Reactive groups: 0

Topological Properties
Globularity: 0.0516319	Sterimol/B1: 2.42241	Sterimol/B2: 2.85949	Sterimol/B3: 4.64815
Sterimol/B4: 5.93531	Sterimol/L: 18.9438

Surface and Volume Properties
Accessible surface: 596.694	Positive charged surface: 274.188	Negative charged surface: 322.506	Volume: 306.5
Hydrophobic surface: 488.753	Hydrophilic surface: 107.941

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.