MMsINC Database Search


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MMsINC code: MMs01700965

Type: Neutral
Formula: C₁₈H₂₁ClN₂OS

SMILES:

Clc1cc(NC(=O)c2sc(cc2)C)c(N2CCCCCC2)cc1

InChI:

InChI=1/C18H21ClN2OS/c1-13-6-9-17(23-13)18(22)20-15-12-14(19)7-8-16(15)21-10-4-2-3-5-11-21/h6-9,12H,2-5,10-11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.409 kcal/mol

Physical Properties
Molecular Weight: 348.898 g/mol	logS: -5.09255	SlogP: 5.34262	Reactive groups: 0

Topological Properties
Globularity: 0.10432	Sterimol/B1: 3.26679	Sterimol/B2: 4.18409	Sterimol/B3: 4.53328
Sterimol/B4: 9.1935	Sterimol/L: 13.9104

Surface and Volume Properties
Accessible surface: 577.023	Positive charged surface: 323.429	Negative charged surface: 253.594	Volume: 327.125
Hydrophobic surface: 536.292	Hydrophilic surface: 40.731

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.