MMsINC Database Search


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

MMsINC code: MMs01425558

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₂S

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.058 kcal/mol

Physical Properties
Molecular Weight: 401.918 g/mol	logS: -6.99236	SlogP: 4.55412	Reactive groups: 0

Topological Properties
Globularity: 0.0594352	Sterimol/B1: 2.08119	Sterimol/B2: 3.59685	Sterimol/B3: 3.67105
Sterimol/B4: 14.1968	Sterimol/L: 15.2631

Surface and Volume Properties
Accessible surface: 683.608	Positive charged surface: 387.127	Negative charged surface: 296.481	Volume: 369.625
Hydrophobic surface: 544.048	Hydrophilic surface: 139.56

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.