MMsINC Database Search


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MMsINC code: MMs00700820

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₂S

SMILES:

Clc1cccc(NC(=S)NC(=O)c2cc(OCCCC)ccc2)c1C

InChI:

InChI=1/C19H21ClN2O2S/c1-3-4-11-24-15-8-5-7-14(12-15)18(23)22-19(25)21-17-10-6-9-16(20)13(17)2/h5-10,12H,3-4,11H2,1-2H3,(H2,21,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.162 kcal/mol

Physical Properties
Molecular Weight: 376.908 g/mol	logS: -6.8077	SlogP: 4.95412	Reactive groups: 0

Topological Properties
Globularity: 0.0164522	Sterimol/B1: 2.85747	Sterimol/B2: 3.38672	Sterimol/B3: 3.66687
Sterimol/B4: 5.60333	Sterimol/L: 22.5552

Surface and Volume Properties
Accessible surface: 666.873	Positive charged surface: 371.435	Negative charged surface: 295.438	Volume: 352.25
Hydrophobic surface: 538.508	Hydrophilic surface: 128.365

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.