MMsINC Database Search


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MMsINC code: MMs02353814

Type: Neutral
Formula: C₁₇H₁₇ClN₂S

SMILES:

Clc1ccc(N2CCN(CC2)C(=S)c2ccccc2)cc1

InChI:

InChI=1/C17H17ClN2S/c18-15-6-8-16(9-7-15)19-10-12-20(13-11-19)17(21)14-4-2-1-3-5-14/h1-9H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.286 kcal/mol

Physical Properties
Molecular Weight: 316.856 g/mol	logS: -5.5018	SlogP: 3.8377	Reactive groups: 0

Topological Properties
Globularity: 0.0744991	Sterimol/B1: 3.07439	Sterimol/B2: 3.52336	Sterimol/B3: 3.66682
Sterimol/B4: 6.63986	Sterimol/L: 16.6168

Surface and Volume Properties
Accessible surface: 542.461	Positive charged surface: 277.112	Negative charged surface: 265.349	Volume: 298.5
Hydrophobic surface: 472.066	Hydrophilic surface: 70.395

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.