MMsINC Database Search


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MMsINC code: MMs00651827

Type: Neutral
Formula: C₁₉H₂₁ClN₂OS

SMILES:

Clc1cc(N2CCN(CC2)C(=O)c2ccccc2SCC)ccc1

InChI:

InChI=1/C19H21ClN2OS/c1-2-24-18-9-4-3-8-17(18)19(23)22-12-10-21(11-13-22)16-7-5-6-15(20)14-16/h3-9,14H,2,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.534 kcal/mol

Physical Properties
Molecular Weight: 360.909 g/mol	logS: -5.37851	SlogP: 4.4144	Reactive groups: 0

Topological Properties
Globularity: 0.154967	Sterimol/B1: 2.01842	Sterimol/B2: 4.41164	Sterimol/B3: 5.98152
Sterimol/B4: 8.97991	Sterimol/L: 15.2417

Surface and Volume Properties
Accessible surface: 610.386	Positive charged surface: 355.351	Negative charged surface: 255.035	Volume: 341.75
Hydrophobic surface: 526.836	Hydrophilic surface: 83.55

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.