MMsINC Database Search


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MMsINC code: MMs03472378

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₂O₃S

SMILES:

Clc1cc(NC(=S)NC(=O)c2ccc(OCC(C)C)cc2)cc(Cl)c1O

InChI:

InChI=1/C18H18Cl2N2O3S/c1-10(2)9-25-13-5-3-11(4-6-13)17(24)22-18(26)21-12-7-14(19)16(23)15(20)8-12/h3-8,10,23H,9H2,1-2H3,(H2,21,22,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.254 kcal/mol

Physical Properties
Molecular Weight: 413.325 g/mol	logS: -6.70612	SlogP: 4.8606	Reactive groups: 0

Topological Properties
Globularity: 0.0180625	Sterimol/B1: 2.6016	Sterimol/B2: 4.4052	Sterimol/B3: 4.75423
Sterimol/B4: 4.77006	Sterimol/L: 20.9711

Surface and Volume Properties
Accessible surface: 671.095	Positive charged surface: 337.564	Negative charged surface: 333.53	Volume: 355
Hydrophobic surface: 479.598	Hydrophilic surface: 191.497

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.