MMsINC Database Search


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MMsINC code: MMs00237153

Type: Neutral
Formula: C₂₁H₂₅ClN₂O₂S

SMILES:

Clc1ccc(cc1)CCN(C(=O)c1sc(cc1)C)CC(=O)NC1CCCC1

InChI:

InChI=1/C21H25ClN2O2S/c1-15-6-11-19(27-15)21(26)24(13-12-16-7-9-17(22)10-8-16)14-20(25)23-18-4-2-3-5-18/h6-11,18H,2-5,12-14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.188 kcal/mol

Physical Properties
Molecular Weight: 404.962 g/mol	logS: -5.23723	SlogP: 4.45359	Reactive groups: 0

Topological Properties
Globularity: 0.0551289	Sterimol/B1: 2.35012	Sterimol/B2: 3.21605	Sterimol/B3: 4.34488
Sterimol/B4: 10.3242	Sterimol/L: 17.3999

Surface and Volume Properties
Accessible surface: 683.768	Positive charged surface: 397.264	Negative charged surface: 286.505	Volume: 382.5
Hydrophobic surface: 627.801	Hydrophilic surface: 55.967

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

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Ions/Tautomers related molecules: no related molecules available.