MMsINC Database Search


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MMsINC code: MMs00057092

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5573 kcal/mol

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

Topological Properties
Globularity: 0.102866	Sterimol/B1: 2.49043	Sterimol/B2: 3.18453	Sterimol/B3: 3.34857
Sterimol/B4: 6.24013	Sterimol/L: 12.179

Surface and Volume Properties
Accessible surface: 390.186	Positive charged surface: 216.947	Negative charged surface: 173.239	Volume: 197.75
Hydrophobic surface: 335.275	Hydrophilic surface: 54.911

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:

MMs00057091
APOLLO-ZINC04253941