MMsINC Database Search


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MMsINC code: MMs02195971

Type: Neutral
Formula: C₁₅H₁₂ClN₃O₂S₂

SMILES:

Clc1ccccc1-c1sc(nn1)NS(=O)(=O)c1ccc(cc1)C

InChI:

InChI=1/C15H12ClN3O2S2/c1-10-6-8-11(9-7-10)23(20,21)19-15-18-17-14(22-15)12-4-2-3-5-13(12)16/h2-9H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5288 kcal/mol

Physical Properties
Molecular Weight: 365.865 g/mol	logS: -6.8788	SlogP: 3.96772	Reactive groups: 0

Topological Properties
Globularity: 0.0714267	Sterimol/B1: 2.27611	Sterimol/B2: 3.24647	Sterimol/B3: 4.73923
Sterimol/B4: 8.12077	Sterimol/L: 15.5455

Surface and Volume Properties
Accessible surface: 559.742	Positive charged surface: 249.359	Negative charged surface: 310.383	Volume: 298.25
Hydrophobic surface: 439.782	Hydrophilic surface: 119.96

Pharmacophoric Properties
Hydrogen bond donors: 1	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.