MMsINC Database Search


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

MMsINC code: MMs02964092

Type: Neutral
Formula: C₂₀H₂₅ClN₂S₂

SMILES:

Clc1cc(ccc1NC(=S)N(C(C)c1sccc1)C1CCCCC1)C

InChI:

InChI=1/C20H25ClN2S2/c1-14-10-11-18(17(21)13-14)22-20(24)23(16-7-4-3-5-8-16)15(2)19-9-6-12-25-19/h6,9-13,15-16H,3-5,7-8H2,1-2H3,(H,22,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=203.214 kcal/mol

Physical Properties
Molecular Weight: 393.019 g/mol	logS: -7.35691	SlogP: 6.89812	Reactive groups: 0

Topological Properties
Globularity: 0.150606	Sterimol/B1: 2.35564	Sterimol/B2: 4.01602	Sterimol/B3: 4.4666
Sterimol/B4: 9.53262	Sterimol/L: 14.801

Surface and Volume Properties
Accessible surface: 585.358	Positive charged surface: 353.976	Negative charged surface: 231.382	Volume: 369.625
Hydrophobic surface: 543.279	Hydrophilic surface: 42.079

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.