MMsINC Database Search


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MMsINC code: MMs03520333

Type: Neutral
Formula: C₁₀H₁₂ClNS

SMILES:

Clc1ccc(cc1)C1(SCCN1)C

InChI:

InChI=1/C10H12ClNS/c1-10(12-6-7-13-10)8-2-4-9(11)5-3-8/h2-5,12H,6-7H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3862 kcal/mol

Physical Properties
Molecular Weight: 213.732 g/mol	logS: -3.38356	SlogP: 3.1606	Reactive groups: 0

Topological Properties
Globularity: 0.212187	Sterimol/B1: 2.34809	Sterimol/B2: 2.454	Sterimol/B3: 4.88033
Sterimol/B4: 5.264	Sterimol/L: 12.362

Surface and Volume Properties
Accessible surface: 401.616	Positive charged surface: 221.51	Negative charged surface: 180.106	Volume: 199.125
Hydrophobic surface: 336.937	Hydrophilic surface: 64.679

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

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Ions/Tautomers related molecules: no related molecules available.