MMsINC Database Search


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MMsINC code: MMs02754775

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₂S

SMILES:

Clc1ccccc1C(=O)NC(=S)Nc1ccccc1OCC

InChI:

InChI=1/C16H15ClN2O2S/c1-2-21-14-10-6-5-9-13(14)18-16(22)19-15(20)11-7-3-4-8-12(11)17/h3-10H,2H2,1H3,(H2,18,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.313 kcal/mol

Physical Properties
Molecular Weight: 334.827 g/mol	logS: -5.93024	SlogP: 3.8655	Reactive groups: 0

Topological Properties
Globularity: 0.0323873	Sterimol/B1: 2.00773	Sterimol/B2: 3.31541	Sterimol/B3: 3.42261
Sterimol/B4: 8.82435	Sterimol/L: 15.7733

Surface and Volume Properties
Accessible surface: 569.646	Positive charged surface: 308.668	Negative charged surface: 260.978	Volume: 299.625
Hydrophobic surface: 445.353	Hydrophilic surface: 124.293

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.