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MMsINC code: MMs00663393

Type: Neutral
Formula: C₁₇H₁₂ClN₃O₃S

SMILES:

Clc1cc([N+](=O)[O-])c(cc1)C(=O)Nc1sc(C)c(n1)-c1ccccc1

InChI:

InChI=1/C17H12ClN3O3S/c1-10-15(11-5-3-2-4-6-11)19-17(25-10)20-16(22)13-8-7-12(18)9-14(13)21(23)24/h2-9H,1H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9604 kcal/mol

Physical Properties
Molecular Weight: 373.82 g/mol	logS: -7.05933	SlogP: 4.93242	Reactive groups: 0

Topological Properties
Globularity: 0.0488169	Sterimol/B1: 2.46419	Sterimol/B2: 2.8898	Sterimol/B3: 4.35349
Sterimol/B4: 6.9462	Sterimol/L: 18.3828

Surface and Volume Properties
Accessible surface: 582.841	Positive charged surface: 249.39	Negative charged surface: 333.451	Volume: 315.375
Hydrophobic surface: 460.837	Hydrophilic surface: 122.004

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.