MMsINC Database Search


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

MMsINC code: MMs02049921

Type: Neutral
Formula: C₂₀H₁₈ClN₃O₂S

SMILES:

Clc1ccc(cc1)-c1scc(n1)CCNC(=O)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C20H18ClN3O2S/c1-13-2-8-16(9-3-13)23-19(26)18(25)22-11-10-17-12-27-20(24-17)14-4-6-15(21)7-5-14/h2-9,12H,10-11H2,1H3,(H,22,25)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6427 kcal/mol

Physical Properties
Molecular Weight: 399.902 g/mol	logS: -6.50533	SlogP: 4.06929	Reactive groups: 0

Topological Properties
Globularity: 0.0105263	Sterimol/B1: 2.76138	Sterimol/B2: 3.33409	Sterimol/B3: 5.32191
Sterimol/B4: 5.79416	Sterimol/L: 22.3144

Surface and Volume Properties
Accessible surface: 695.506	Positive charged surface: 356.367	Negative charged surface: 339.138	Volume: 363.875
Hydrophobic surface: 583.788	Hydrophilic surface: 111.718

Pharmacophoric Properties
Hydrogen bond donors: 2	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.