MMsINC Database Search


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MMsINC code: MMs00962170

Type: Neutral
Formula: C₂₁H₂₅ClN₂OS

SMILES:

Clc1cc2nc3c(CCCC3)c(SCC(=O)N3CCCCC3C)c2cc1

InChI:

InChI=1/C21H25ClN2OS/c1-14-6-4-5-11-24(14)20(25)13-26-21-16-7-2-3-8-18(16)23-19-12-15(22)9-10-17(19)21/h9-10,12,14H,2-8,11,13H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.395 kcal/mol

Physical Properties
Molecular Weight: 388.963 g/mol	logS: -5.96586	SlogP: 5.26004	Reactive groups: 0

Topological Properties
Globularity: 0.114392	Sterimol/B1: 1.969	Sterimol/B2: 6.43153	Sterimol/B3: 6.48757
Sterimol/B4: 6.61967	Sterimol/L: 14.9082

Surface and Volume Properties
Accessible surface: 638.188	Positive charged surface: 409.622	Negative charged surface: 224.522	Volume: 367
Hydrophobic surface: 565.241	Hydrophilic surface: 72.947

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.