MMsINC Database Search


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

MMsINC code: MMs02972293

Type: Neutral
Formula: C₂₃H₂₃ClN₂O₃S₂

SMILES:

Clc1cc(C)c(NC(=O)CN(S(=O)(=O)c2ccc(SC)cc2)c2ccc(cc2)C)cc1

InChI:

InChI=1/C23H23ClN2O3S2/c1-16-4-7-19(8-5-16)26(31(28,29)21-11-9-20(30-3)10-12-21)15-23(27)25-22-13-6-18(24)14-17(22)2/h4-14H,15H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.407 kcal/mol

Physical Properties
Molecular Weight: 475.033 g/mol	logS: -7.50881	SlogP: 5.51274	Reactive groups: 0

Topological Properties
Globularity: 0.0703461	Sterimol/B1: 1.99791	Sterimol/B2: 3.08118	Sterimol/B3: 5.06254
Sterimol/B4: 11.4728	Sterimol/L: 20.4875

Surface and Volume Properties
Accessible surface: 743.627	Positive charged surface: 366.925	Negative charged surface: 376.702	Volume: 427.875
Hydrophobic surface: 632.405	Hydrophilic surface: 111.222

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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.