MMsINC Database Search


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MMsINC code: MMs00244136

Type: Neutral
Formula: C₁₆H₁₈ClN₃OS

SMILES:

Clc1ccc(cc1)-c1[nH]c(SCC(=O)N2CCCCC2)nc1

InChI:

InChI=1/C16H18ClN3OS/c17-13-6-4-12(5-7-13)14-10-18-16(19-14)22-11-15(21)20-8-2-1-3-9-20/h4-7,10H,1-3,8-9,11H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3472 kcal/mol

Physical Properties
Molecular Weight: 335.859 g/mol	logS: -5.56244	SlogP: 3.8347	Reactive groups: 0

Topological Properties
Globularity: 0.0155249	Sterimol/B1: 2.82205	Sterimol/B2: 2.97984	Sterimol/B3: 3.17719
Sterimol/B4: 5.51026	Sterimol/L: 19.9794

Surface and Volume Properties
Accessible surface: 580.478	Positive charged surface: 345.14	Negative charged surface: 235.339	Volume: 308.375
Hydrophobic surface: 471.577	Hydrophilic surface: 108.901

Pharmacophoric Properties
Hydrogen bond donors: 2	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.