MMsINC Database Search


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MMsINC code: MMs02684419

Type: Neutral
Formula: C₁₄H₁₈ClNOS

SMILES:

Clc1ccc(cc1)CSCC(=O)NC1CCCC1

InChI:

InChI=1/C14H18ClNOS/c15-12-7-5-11(6-8-12)9-18-10-14(17)16-13-3-1-2-4-13/h5-8,13H,1-4,9-10H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9989 kcal/mol

Physical Properties
Molecular Weight: 283.823 g/mol	logS: -4.2131	SlogP: 3.8984	Reactive groups: 0

Topological Properties
Globularity: 0.0412979	Sterimol/B1: 2.47629	Sterimol/B2: 3.27759	Sterimol/B3: 3.47675
Sterimol/B4: 5.015	Sterimol/L: 18.3336

Surface and Volume Properties
Accessible surface: 544.443	Positive charged surface: 324.077	Negative charged surface: 220.366	Volume: 270.375
Hydrophobic surface: 471.327	Hydrophilic surface: 73.116

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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: no related molecules available.