MMsINC Database Search


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MMsINC code: MMs00983616

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂S

SMILES:

Clc1ccccc1CNC(=O)CN1c2c(SCCC1=O)cccc2

InChI:

InChI=1/C18H17ClN2O2S/c19-14-6-2-1-5-13(14)11-20-17(22)12-21-15-7-3-4-8-16(15)24-10-9-18(21)23/h1-8H,9-12H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8373 kcal/mol

Physical Properties
Molecular Weight: 360.865 g/mol	logS: -5.2079	SlogP: 3.7516	Reactive groups: 0

Topological Properties
Globularity: 0.0692675	Sterimol/B1: 3.40439	Sterimol/B2: 3.82009	Sterimol/B3: 4.05164
Sterimol/B4: 6.10203	Sterimol/L: 15.8901

Surface and Volume Properties
Accessible surface: 586.165	Positive charged surface: 318.405	Negative charged surface: 267.759	Volume: 324.125
Hydrophobic surface: 488.79	Hydrophilic surface: 97.375

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.