MMsINC Database Search


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MMsINC code: MMs00769829

Type: Neutral
Formula: C₂₀H₁₃ClN₂O₂S₂

SMILES:

Clc1ccc(Sc2sc(cc2)\C=C\2/NC(=O)N(C/2=O)c2ccccc2)cc1

InChI:

InChI=1/C20H13ClN2O2S2/c21-13-6-8-15(9-7-13)26-18-11-10-16(27-18)12-17-19(24)23(20(25)22-17)14-4-2-1-3-5-14/h1-12H,(H,22,25)/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.436 kcal/mol

Physical Properties
Molecular Weight: 412.921 g/mol	logS: -7.8951	SlogP: 5.65	Reactive groups: 0

Topological Properties
Globularity: 0.0710569	Sterimol/B1: 2.42793	Sterimol/B2: 4.22434	Sterimol/B3: 4.93313
Sterimol/B4: 7.8496	Sterimol/L: 18.308

Surface and Volume Properties
Accessible surface: 631.463	Positive charged surface: 281.64	Negative charged surface: 349.823	Volume: 351.375
Hydrophobic surface: 544.27	Hydrophilic surface: 87.193

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.