MMsINC Database Search


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MMsINC code: MMs00102218

Type: Neutral
Formula: C₉H₁₁ClNS+

SMILES:

Clc1ccc(cc1)C1SCC[NH2+]1

InChI:

InChI=1/C9H10ClNS/c10-8-3-1-7(2-4-8)9-11-5-6-12-9/h1-4,9,11H,5-6H2/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.6657 kcal/mol

Physical Properties
Molecular Weight: 200.713 g/mol	logS: -2.85673	SlogP: 1.7443	Reactive groups: 0

Topological Properties
Globularity: 0.0931078	Sterimol/B1: 2.5556	Sterimol/B2: 3.1327	Sterimol/B3: 3.75542
Sterimol/B4: 5.27103	Sterimol/L: 12.3492

Surface and Volume Properties
Accessible surface: 387.115	Positive charged surface: 216.378	Negative charged surface: 170.737	Volume: 184.5
Hydrophobic surface: 299.944	Hydrophilic surface: 87.171

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

MMs00102219
ASINEX-ZINC00262560