MMsINC Database Search


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MMsINC code: MMs00055654

Type: Tautomer
Formula: C₁₀H₁₂ClNS

SMILES:

Clc1ccccc1C1NCCSC1

InChI:

InChI=1/C10H12ClNS/c11-9-4-2-1-3-8(9)10-7-13-6-5-12-10/h1-4,10,12H,5-7H2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7039 kcal/mol

Physical Properties
Molecular Weight: 213.732 g/mol	logS: -3.00039	SlogP: 2.813	Reactive groups: 0

Topological Properties
Globularity: 0.103963	Sterimol/B1: 2.4654	Sterimol/B2: 3.00648	Sterimol/B3: 3.47231
Sterimol/B4: 6.12634	Sterimol/L: 12.1832

Surface and Volume Properties
Accessible surface: 396.92	Positive charged surface: 226.05	Negative charged surface: 170.87	Volume: 199.375
Hydrophobic surface: 336.078	Hydrophilic surface: 60.842

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

search links for this molecule:

Parent related molecule:

MMs00055653
APOLLO-ZINC02585757