MMsINC Database Search


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MMsINC code: MMs00968445

Type: Neutral
Formula: C₂₁H₂₅ClN₂OS

SMILES:

Clc1cc2c(nc3c(CCCC3)c2SCC(=O)N2CCC(CC2)C)cc1

InChI:

InChI=1/C21H25ClN2OS/c1-14-8-10-24(11-9-14)20(25)13-26-21-16-4-2-3-5-18(16)23-19-7-6-15(22)12-17(19)21/h6-7,12,14H,2-5,8-11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5235 kcal/mol

Physical Properties
Molecular Weight: 388.963 g/mol	logS: -6.15387	SlogP: 5.11754	Reactive groups: 0

Topological Properties
Globularity: 0.0892622	Sterimol/B1: 2.69463	Sterimol/B2: 4.82371	Sterimol/B3: 5.43984
Sterimol/B4: 8.65987	Sterimol/L: 15.7946

Surface and Volume Properties
Accessible surface: 653.187	Positive charged surface: 416.109	Negative charged surface: 232.78	Volume: 369.125
Hydrophobic surface: 560.574	Hydrophilic surface: 92.613

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.