MMsINC Database Search


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MMsINC code: MMs00211406

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₂S

SMILES:

Clc1ccccc1OCCn1cc(c2c1cccc2)C(=S)N1CCOCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.34 kcal/mol

Physical Properties
Molecular Weight: 400.93 g/mol	logS: -5.95132	SlogP: 4.6478	Reactive groups: 0

Topological Properties
Globularity: 0.119709	Sterimol/B1: 2.20005	Sterimol/B2: 2.53144	Sterimol/B3: 6.35586
Sterimol/B4: 8.00176	Sterimol/L: 17.2495

Surface and Volume Properties
Accessible surface: 664.518	Positive charged surface: 381.663	Negative charged surface: 280.118	Volume: 372.75
Hydrophobic surface: 584.384	Hydrophilic surface: 80.134

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.