MMsINC Database Search


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MMsINC code: MMs01239453

Type: Neutral
Formula: C₁₆H₁₄Cl₂N₂O₃S

SMILES:

Clc1cc(NC(=S)NC(=O)c2cc(OCC)ccc2)cc(Cl)c1O

InChI:

InChI=1/C16H14Cl2N2O3S/c1-2-23-11-5-3-4-9(6-11)15(22)20-16(24)19-10-7-12(17)14(21)13(18)8-10/h3-8,21H,2H2,1H3,(H2,19,20,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.387 kcal/mol

Physical Properties
Molecular Weight: 385.271 g/mol	logS: -6.30258	SlogP: 4.2245	Reactive groups: 0

Topological Properties
Globularity: 0.0142501	Sterimol/B1: 3.33021	Sterimol/B2: 3.54724	Sterimol/B3: 3.59882
Sterimol/B4: 5.97873	Sterimol/L: 20.0909

Surface and Volume Properties
Accessible surface: 618.959	Positive charged surface: 297.913	Negative charged surface: 321.046	Volume: 322.125
Hydrophobic surface: 442.33	Hydrophilic surface: 176.629

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.