MMsINC Database Search


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

MMsINC code: MMs02039759

Type: Neutral
Formula: C₂₀H₂₀ClN₃OS

SMILES:

Clc1ccc(cc1)-c1[nH]c(SCCNC(=O)c2cc(cc(c2)C)C)nc1

InChI:

InChI=1/C20H20ClN3OS/c1-13-9-14(2)11-16(10-13)19(25)22-7-8-26-20-23-12-18(24-20)15-3-5-17(21)6-4-15/h3-6,9-12H,7-8H2,1-2H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6489 kcal/mol

Physical Properties
Molecular Weight: 385.919 g/mol	logS: -7.63002	SlogP: 4.86904	Reactive groups: 0

Topological Properties
Globularity: 0.00390763	Sterimol/B1: 1.969	Sterimol/B2: 2.51229	Sterimol/B3: 2.51514
Sterimol/B4: 7.56486	Sterimol/L: 23.4991

Surface and Volume Properties
Accessible surface: 687.766	Positive charged surface: 377.059	Negative charged surface: 310.707	Volume: 366.375
Hydrophobic surface: 567.329	Hydrophilic surface: 120.437

Pharmacophoric Properties
Hydrogen bond donors: 3	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.