MMsINC Database Search


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MMsINC code: MMs01293330

Type: Neutral
Formula: C₁₄H₁₂ClNS

SMILES:

Clc1ccc(NC(=S)c2ccc(cc2)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.969 kcal/mol

Physical Properties
Molecular Weight: 261.776 g/mol	logS: -5.79804	SlogP: 4.43602	Reactive groups: 0

Topological Properties
Globularity: 0.0498247	Sterimol/B1: 2.90017	Sterimol/B2: 2.98113	Sterimol/B3: 3.14387
Sterimol/B4: 4.72418	Sterimol/L: 16.3936

Surface and Volume Properties
Accessible surface: 480.085	Positive charged surface: 216.836	Negative charged surface: 263.249	Volume: 246.875
Hydrophobic surface: 416.293	Hydrophilic surface: 63.792

Pharmacophoric Properties
Hydrogen bond donors: 1	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.