MMsINC Database Search


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MMsINC code: MMs02171328

Type: Neutral
Formula: C₁₅H₁₇ClN₂O₂S

SMILES:

Clc1cccc(NC(=O)NCCSCc2occc2)c1C

InChI:

InChI=1/C15H17ClN2O2S/c1-11-13(16)5-2-6-14(11)18-15(19)17-7-9-21-10-12-4-3-8-20-12/h2-6,8H,7,9-10H2,1H3,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3632 kcal/mol

Physical Properties
Molecular Weight: 324.832 g/mol	logS: -4.8343	SlogP: 4.56272	Reactive groups: 0

Topological Properties
Globularity: 0.0214509	Sterimol/B1: 1.969	Sterimol/B2: 3.35868	Sterimol/B3: 3.36153
Sterimol/B4: 6.80698	Sterimol/L: 20.1427

Surface and Volume Properties
Accessible surface: 588.097	Positive charged surface: 318.721	Negative charged surface: 269.376	Volume: 296.75
Hydrophobic surface: 484.099	Hydrophilic surface: 103.998

Pharmacophoric Properties
Hydrogen bond donors: 2	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.