MMsINC Database Search


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MMsINC code: MMs00633585

Type: Neutral
Formula: C₁₇H₁₇ClN₂OS

SMILES:

Clc1cc(NC(=S)N2CCc3c(C2)cccc3)c(OC)cc1

InChI:

InChI=1/C17H17ClN2OS/c1-21-16-7-6-14(18)10-15(16)19-17(22)20-9-8-12-4-2-3-5-13(12)11-20/h2-7,10H,8-9,11H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.831 kcal/mol

Physical Properties
Molecular Weight: 332.855 g/mol	logS: -5.51222	SlogP: 4.37007	Reactive groups: 0

Topological Properties
Globularity: 0.0689813	Sterimol/B1: 2.42981	Sterimol/B2: 3.29052	Sterimol/B3: 4.37838
Sterimol/B4: 8.25366	Sterimol/L: 15.4548

Surface and Volume Properties
Accessible surface: 558.673	Positive charged surface: 323.42	Negative charged surface: 235.253	Volume: 305.375
Hydrophobic surface: 492.615	Hydrophilic surface: 66.058

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.