MMsINC Database Search


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MMsINC code: MMs00910809

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₂S

SMILES:

Clc1ccccc1Cn1cc(SCC(=O)N2CCOCC2)c2c1cccc2

InChI:

InChI=1/C21H21ClN2O2S/c22-18-7-3-1-5-16(18)13-24-14-20(17-6-2-4-8-19(17)24)27-15-21(25)23-9-11-26-12-10-23/h1-8,14H,9-13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1715 kcal/mol

Physical Properties
Molecular Weight: 400.93 g/mol	logS: -5.45044	SlogP: 4.5603	Reactive groups: 0

Topological Properties
Globularity: 0.0589581	Sterimol/B1: 2.85835	Sterimol/B2: 3.36273	Sterimol/B3: 4.47071
Sterimol/B4: 8.83044	Sterimol/L: 17.1946

Surface and Volume Properties
Accessible surface: 641.126	Positive charged surface: 383.609	Negative charged surface: 252.399	Volume: 372.375
Hydrophobic surface: 546.49	Hydrophilic surface: 94.636

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.