MMsINC Database Search


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MMsINC code: MMs02216912

Type: Neutral
Formula: C₁₄H₁₂ClNS

SMILES:

Clc1ccc(cc1)C(=S)N(C)c1ccccc1

InChI:

InChI=1/C14H12ClNS/c1-16(13-5-3-2-4-6-13)14(17)11-7-9-12(15)10-8-11/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.135 kcal/mol

Physical Properties
Molecular Weight: 261.776 g/mol	logS: -5.45507	SlogP: 4.1519	Reactive groups: 0

Topological Properties
Globularity: 0.0505412	Sterimol/B1: 2.2762	Sterimol/B2: 2.37772	Sterimol/B3: 4.66426
Sterimol/B4: 5.59817	Sterimol/L: 15.455

Surface and Volume Properties
Accessible surface: 466.639	Positive charged surface: 219.71	Negative charged surface: 246.929	Volume: 245.75
Hydrophobic surface: 415.114	Hydrophilic surface: 51.525

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.