MMsINC Database Search


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MMsINC code: MMs02754986

Type: Neutral
Formula: C₁₆H₁₄Cl₂N₂O₂S

SMILES:

Clc1c(NC(=S)NC(=O)c2cc(OCC)ccc2)cccc1Cl

InChI:

InChI=1/C16H14Cl2N2O2S/c1-2-22-11-6-3-5-10(9-11)15(21)20-16(23)19-13-8-4-7-12(17)14(13)18/h3-9H,2H2,1H3,(H2,19,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.655 kcal/mol

Physical Properties
Molecular Weight: 369.272 g/mol	logS: -6.66453	SlogP: 4.5189	Reactive groups: 0

Topological Properties
Globularity: 0.0164528	Sterimol/B1: 2.78614	Sterimol/B2: 3.21627	Sterimol/B3: 3.31172
Sterimol/B4: 5.9016	Sterimol/L: 19.782

Surface and Volume Properties
Accessible surface: 598.24	Positive charged surface: 284.788	Negative charged surface: 313.453	Volume: 313.25
Hydrophobic surface: 466.144	Hydrophilic surface: 132.096

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.