MMsINC Database Search


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MMsINC code: MMs01023849

Type: Neutral
Formula: C₁₆H₁₉ClN₂OS

SMILES:

Clc1cc(NC(=O)N(Cc2sccc2)CCC)ccc1C

InChI:

InChI=1/C16H19ClN2OS/c1-3-8-19(11-14-5-4-9-21-14)16(20)18-13-7-6-12(2)15(17)10-13/h4-7,9-10H,3,8,11H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1985 kcal/mol

Physical Properties
Molecular Weight: 322.86 g/mol	logS: -4.32051	SlogP: 5.42042	Reactive groups: 0

Topological Properties
Globularity: 0.107762	Sterimol/B1: 2.37559	Sterimol/B2: 3.53738	Sterimol/B3: 4.74763
Sterimol/B4: 10.0788	Sterimol/L: 14.9497

Surface and Volume Properties
Accessible surface: 573.201	Positive charged surface: 305.521	Negative charged surface: 267.68	Volume: 305.5
Hydrophobic surface: 523.528	Hydrophilic surface: 49.673

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

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Ions/Tautomers related molecules: no related molecules available.