MMsINC Database Search


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

MMsINC code: MMs00972301

Type: Neutral
Formula: C₂₁H₁₇ClN₂O₂S

SMILES:

Clc1cc(N(C(=O)c2sc-3c(c2)C(=O)Nc2c-3cc(cc2)C)CC)ccc1

InChI:

InChI=1/C21H17ClN2O2S/c1-3-24(14-6-4-5-13(22)10-14)21(26)18-11-16-19(27-18)15-9-12(2)7-8-17(15)23-20(16)25/h4-11H,3H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.792 kcal/mol

Physical Properties
Molecular Weight: 396.898 g/mol	logS: -7.31064	SlogP: 5.60932	Reactive groups: 0

Topological Properties
Globularity: 0.0139098	Sterimol/B1: 2.06493	Sterimol/B2: 3.0213	Sterimol/B3: 3.51768
Sterimol/B4: 7.86694	Sterimol/L: 17.9436

Surface and Volume Properties
Accessible surface: 613.048	Positive charged surface: 302.427	Negative charged surface: 310.621	Volume: 350.125
Hydrophobic surface: 499.374	Hydrophilic surface: 113.674

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.