MMsINC Database Search


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

MMsINC code: MMs01425570

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₂S

SMILES:

Clc1cc2N=C(SCC(=O)NCCC)N(C(=O)c2cc1)c1ccc(cc1)C

InChI:

InChI=1/C20H20ClN3O2S/c1-3-10-22-18(25)12-27-20-23-17-11-14(21)6-9-16(17)19(26)24(20)15-7-4-13(2)5-8-15/h4-9,11H,3,10,12H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2433 kcal/mol

Physical Properties
Molecular Weight: 401.918 g/mol	logS: -6.86692	SlogP: 4.55572	Reactive groups: 0

Topological Properties
Globularity: 0.0394079	Sterimol/B1: 3.62067	Sterimol/B2: 3.62522	Sterimol/B3: 6.50969
Sterimol/B4: 9.77054	Sterimol/L: 16.6179

Surface and Volume Properties
Accessible surface: 688.118	Positive charged surface: 395.318	Negative charged surface: 292.8	Volume: 368
Hydrophobic surface: 558.217	Hydrophilic surface: 129.901

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.