MMsINC Database Search


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MMsINC code: MMs03516645

Type: Neutral
Formula: C₁₆H₁₄ClN₂S+

SMILES:

Clc1ccc(-[n+]2cc([nH]c2S)-c2ccccc2C)cc1

InChI:

InChI=1/C16H13ClN2S/c1-11-4-2-3-5-14(11)15-10-19(16(20)18-15)13-8-6-12(17)7-9-13/h2-10H,1H3,(H,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5337 kcal/mol

Physical Properties
Molecular Weight: 301.821 g/mol	logS: -6.90569	SlogP: 4.20892	Reactive groups: 0

Topological Properties
Globularity: 0.0390677	Sterimol/B1: 2.33639	Sterimol/B2: 2.70392	Sterimol/B3: 4.38777
Sterimol/B4: 6.63435	Sterimol/L: 16.3604

Surface and Volume Properties
Accessible surface: 527.628	Positive charged surface: 257.229	Negative charged surface: 270.399	Volume: 282
Hydrophobic surface: 443.675	Hydrophilic surface: 83.953

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.