MMsINC Database Search


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

MMsINC code: MMs02914524

Type: Neutral
Formula: C₁₈H₂₀ClN₃O₃S

SMILES:

Clc1cc(ccc1)C(=O)Nc1sc(C(=O)N(CC)CC)c(C)c1C(=O)N

InChI:

InChI=1/C18H20ClN3O3S/c1-4-22(5-2)18(25)14-10(3)13(15(20)23)17(26-14)21-16(24)11-7-6-8-12(19)9-11/h6-9H,4-5H2,1-3H3,(H2,20,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.118 kcal/mol

Physical Properties
Molecular Weight: 393.895 g/mol	logS: -5.31424	SlogP: 3.54312	Reactive groups: 0

Topological Properties
Globularity: 0.0423112	Sterimol/B1: 2.15091	Sterimol/B2: 3.57459	Sterimol/B3: 4.75492
Sterimol/B4: 7.45329	Sterimol/L: 17.6169

Surface and Volume Properties
Accessible surface: 627.44	Positive charged surface: 348.703	Negative charged surface: 278.737	Volume: 348.25
Hydrophobic surface: 445.902	Hydrophilic surface: 181.538

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.