MMsINC Database Search


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MMsINC code: MMs01061269

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₂S

SMILES:

Clc1cc(N(C(=O)c2noc-3c2CCc2sccc2-3)C)c(cc1)C

InChI:

InChI=1/C18H15ClN2O2S/c1-10-3-4-11(19)9-14(10)21(2)18(22)16-13-5-6-15-12(7-8-24-15)17(13)23-20-16/h3-4,7-9H,5-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.145 kcal/mol

Physical Properties
Molecular Weight: 358.849 g/mol	logS: -5.36366	SlogP: 4.74006	Reactive groups: 0

Topological Properties
Globularity: 0.136955	Sterimol/B1: 2.28293	Sterimol/B2: 4.10654	Sterimol/B3: 5.87959
Sterimol/B4: 6.62362	Sterimol/L: 13.5564

Surface and Volume Properties
Accessible surface: 558.457	Positive charged surface: 299.291	Negative charged surface: 259.166	Volume: 315.5
Hydrophobic surface: 528.992	Hydrophilic surface: 29.465

Pharmacophoric Properties
Hydrogen bond donors: 0	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.