MMsINC Database Search


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MMsINC code: MMs02641178

Type: Neutral
Formula: C₁₃H₁₃ClN₂OS

SMILES:

Clc1cc(N2C(=O)C3N(CCC3)C2=S)ccc1C

InChI:

InChI=1/C13H13ClN2OS/c1-8-4-5-9(7-10(8)14)16-12(17)11-3-2-6-15(11)13(16)18/h4-5,7,11H,2-3,6H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7549 kcal/mol

Physical Properties
Molecular Weight: 280.779 g/mol	logS: -4.6714	SlogP: 2.74432	Reactive groups: 0

Topological Properties
Globularity: 0.0749383	Sterimol/B1: 3.22946	Sterimol/B2: 3.79211	Sterimol/B3: 4.35153
Sterimol/B4: 4.55569	Sterimol/L: 14.156

Surface and Volume Properties
Accessible surface: 480.455	Positive charged surface: 255.19	Negative charged surface: 225.264	Volume: 248.875
Hydrophobic surface: 380.846	Hydrophilic surface: 99.609

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.