MMsINC Database Search


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MMsINC code: MMs03592497

Type: Neutral
Formula: C₂₀H₁₃Cl₂NO₃S₂

SMILES:

Clc1cc(Cl)ccc1C(Oc1ccc(cc1)\C=C\1/SC(=S)N(CC=C)C/1=O)=O

InChI:

InChI=1/C20H13Cl2NO3S2/c1-2-9-23-18(24)17(28-20(23)27)10-12-3-6-14(7-4-12)26-19(25)15-8-5-13(21)11-16(15)22/h2-8,10-11H,1,9H2/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.9 kcal/mol

Physical Properties
Molecular Weight: 450.366 g/mol	logS: -8.31682	SlogP: 5.5998	Reactive groups: 0

Topological Properties
Globularity: 0.03298	Sterimol/B1: 2.15833	Sterimol/B2: 3.40285	Sterimol/B3: 3.78565
Sterimol/B4: 8.1487	Sterimol/L: 20.8078

Surface and Volume Properties
Accessible surface: 682.835	Positive charged surface: 268.943	Negative charged surface: 413.892	Volume: 375.375
Hydrophobic surface: 480.951	Hydrophilic surface: 201.884

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.