MMsINC Database Search


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MMsINC code: MMs02788975

Type: Neutral
Formula: C₁₉H₁₃ClN₂O₃S₃

SMILES:

Clc1ccc(S(=O)(=O)Nc2cc(Sc3sc4c(n3)cccc4)c(O)cc2)cc1

InChI:

InChI=1/C19H13ClN2O3S3/c20-12-5-8-14(9-6-12)28(24,25)22-13-7-10-16(23)18(11-13)27-19-21-15-3-1-2-4-17(15)26-19/h1-11,22-23H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0307 kcal/mol

Physical Properties
Molecular Weight: 448.975 g/mol	logS: -7.55117	SlogP: 5.6073	Reactive groups: 0

Topological Properties
Globularity: 0.140392	Sterimol/B1: 3.47274	Sterimol/B2: 4.21929	Sterimol/B3: 6.02276
Sterimol/B4: 6.72902	Sterimol/L: 15.604

Surface and Volume Properties
Accessible surface: 607.634	Positive charged surface: 272.694	Negative charged surface: 334.941	Volume: 362.5
Hydrophobic surface: 457.758	Hydrophilic surface: 149.876

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.