MMsINC Database Search


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MMsINC code: MMs00381769

Type: Neutral
Formula: C₁₇H₂₀ClN₃OS

SMILES:

Clc1ccc(cc1)-c1[nH]c(SCC(=O)N2CC(CCC2)C)nc1

InChI:

InChI=1/C17H20ClN3OS/c1-12-3-2-8-21(10-12)16(22)11-23-17-19-9-15(20-17)13-4-6-14(18)7-5-13/h4-7,9,12H,2-3,8,10-11H2,1H3,(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.748 kcal/mol

Physical Properties
Molecular Weight: 349.886 g/mol	logS: -5.76421	SlogP: 4.0807	Reactive groups: 0

Topological Properties
Globularity: 0.0151115	Sterimol/B1: 2.58809	Sterimol/B2: 3.18842	Sterimol/B3: 3.50602
Sterimol/B4: 5.17923	Sterimol/L: 21.0474

Surface and Volume Properties
Accessible surface: 618.897	Positive charged surface: 367.837	Negative charged surface: 251.061	Volume: 326.25
Hydrophobic surface: 483.451	Hydrophilic surface: 135.446

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.