MMsINC Database Search


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MMsINC code: MMs00121061

Type: Neutral
Formula: C₁₈H₂₁ClN₂OS

SMILES:

Clc1cc(ccc1OCC(C)C)CNC(=S)Nc1ccccc1

InChI:

InChI=1/C18H21ClN2OS/c1-13(2)12-22-17-9-8-14(10-16(17)19)11-20-18(23)21-15-6-4-3-5-7-15/h3-10,13H,11-12H2,1-2H3,(H2,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6662 kcal/mol

Physical Properties
Molecular Weight: 348.898 g/mol	logS: -5.92815	SlogP: 5.1278	Reactive groups: 0

Topological Properties
Globularity: 0.0427273	Sterimol/B1: 2.36759	Sterimol/B2: 3.05375	Sterimol/B3: 5.46069
Sterimol/B4: 5.48875	Sterimol/L: 20.5955

Surface and Volume Properties
Accessible surface: 639.154	Positive charged surface: 363.512	Negative charged surface: 275.641	Volume: 333.875
Hydrophobic surface: 503.031	Hydrophilic surface: 136.123

Pharmacophoric Properties
Hydrogen bond donors: 2	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.