MMsINC Database Search


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MMsINC code: MMs02135105

Type: Neutral
Formula: C₁₀H₁₀ClN₂S+

SMILES:

Clc1ccc(cc1)-c1[nH]c(SC)[nH+]c1

InChI:

InChI=1/C10H9ClN2S/c1-14-10-12-6-9(13-10)7-2-4-8(11)5-3-7/h2-6H,1H3,(H,12,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.5294 kcal/mol

Physical Properties
Molecular Weight: 225.723 g/mol	logS: -4.71732	SlogP: 2.8711	Reactive groups: 0

Topological Properties
Globularity: 0.0269276	Sterimol/B1: 2.28051	Sterimol/B2: 3.15422	Sterimol/B3: 3.714
Sterimol/B4: 5.03502	Sterimol/L: 14.5461

Surface and Volume Properties
Accessible surface: 432.21	Positive charged surface: 226.888	Negative charged surface: 205.322	Volume: 203.625
Hydrophobic surface: 312.323	Hydrophilic surface: 119.887

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

MMs02135106
MAYBRIDGE-ZINC00120058