MMsINC Database Search


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MMsINC code: MMs00493559

Type: Neutral
Formula: C₁₄H₁₂ClN₂S+

SMILES:

Clc1ccccc1Cn1c2c([nH+]c1S)cccc2

InChI:

InChI=1/C14H11ClN2S/c15-11-6-2-1-5-10(11)9-17-13-8-4-3-7-12(13)16-14(17)18/h1-8H,9H2,(H,16,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2457 kcal/mol

Physical Properties
Molecular Weight: 275.783 g/mol	logS: -5.79611	SlogP: 3.7122	Reactive groups: 0

Topological Properties
Globularity: 0.128314	Sterimol/B1: 3.55841	Sterimol/B2: 3.91032	Sterimol/B3: 4.29595
Sterimol/B4: 4.95777	Sterimol/L: 13.4832

Surface and Volume Properties
Accessible surface: 456.936	Positive charged surface: 239.641	Negative charged surface: 217.296	Volume: 253.25
Hydrophobic surface: 361.006	Hydrophilic surface: 95.93

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

MMs00493560
CHEMBLOCK-ZINC00069000