MMsINC Database Search


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MMsINC code: MMs00682838

Type: Neutral
Formula: C₂₁H₁₇ClN₂O₂S

SMILES:

Clc1cc(NC(=S)NC(=O)c2ccc(cc2)-c2ccccc2)ccc1OC

InChI:

InChI=1/C21H17ClN2O2S/c1-26-19-12-11-17(13-18(19)22)23-21(27)24-20(25)16-9-7-15(8-10-16)14-5-3-2-4-6-14/h2-13H,1H3,(H2,23,24,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.464 kcal/mol

Physical Properties
Molecular Weight: 396.898 g/mol	logS: -8.02941	SlogP: 5.1424	Reactive groups: 0

Topological Properties
Globularity: 0.0105167	Sterimol/B1: 2.5348	Sterimol/B2: 3.12775	Sterimol/B3: 4.10787
Sterimol/B4: 5.69246	Sterimol/L: 22.4629

Surface and Volume Properties
Accessible surface: 651.317	Positive charged surface: 327.311	Negative charged surface: 313.742	Volume: 360.25
Hydrophobic surface: 538.158	Hydrophilic surface: 113.159

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.