MMsINC Database Search


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

MMsINC code: MMs01543897

Type: Neutral
Formula: C₁₃H₁₆ClNO₃S₂

SMILES:

Clc1ccc(SCC(=O)N(C)C2CCS(=O)(=O)C2)cc1

InChI:

InChI=1/C13H16ClNO3S2/c1-15(11-6-7-20(17,18)9-11)13(16)8-19-12-4-2-10(14)3-5-12/h2-5,11H,6-9H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2211 kcal/mol

Physical Properties
Molecular Weight: 333.86 g/mol	logS: -3.66893	SlogP: 2.0776	Reactive groups: 0

Topological Properties
Globularity: 0.0455246	Sterimol/B1: 2.31276	Sterimol/B2: 3.571	Sterimol/B3: 3.65356
Sterimol/B4: 5.58428	Sterimol/L: 17.6974

Surface and Volume Properties
Accessible surface: 542.355	Positive charged surface: 256.467	Negative charged surface: 285.888	Volume: 283.625
Hydrophobic surface: 401.49	Hydrophilic surface: 140.865

Pharmacophoric Properties
Hydrogen bond donors: 0	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.