MMsINC Database Search


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MMsINC code: MMs03477169

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₂O₃S

SMILES:

Clc1cc(NC(=S)NC(=O)c2cc(OC(CC)C)ccc2)cc(Cl)c1O

InChI:

InChI=1/C18H18Cl2N2O3S/c1-3-10(2)25-13-6-4-5-11(7-13)17(24)22-18(26)21-12-8-14(19)16(23)15(20)9-12/h4-10,23H,3H2,1-2H3,(H2,21,22,24,26)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.397 kcal/mol

Physical Properties
Molecular Weight: 413.325 g/mol	logS: -6.83156	SlogP: 5.0031	Reactive groups: 0

Topological Properties
Globularity: 0.0376655	Sterimol/B1: 2.31513	Sterimol/B2: 2.9567	Sterimol/B3: 5.79667
Sterimol/B4: 6.37849	Sterimol/L: 20.0026

Surface and Volume Properties
Accessible surface: 668.823	Positive charged surface: 330.998	Negative charged surface: 337.825	Volume: 358.75
Hydrophobic surface: 474.677	Hydrophilic surface: 194.146

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.