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MMsINC code: MMs00940725

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₄S

SMILES:

Clc1ccc(NC2SC(=O)N(Cc3cc(ccc3)C(O)=O)C2=O)cc1

InChI:

InChI=1/C17H13ClN2O4S/c18-12-4-6-13(7-5-12)19-14-15(21)20(17(24)25-14)9-10-2-1-3-11(8-10)16(22)23/h1-8,14,19H,9H2,(H,22,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5124 kcal/mol

Physical Properties
Molecular Weight: 376.82 g/mol	logS: -5.18423	SlogP: 3.9382	Reactive groups: 0

Topological Properties
Globularity: 0.0782864	Sterimol/B1: 2.89978	Sterimol/B2: 3.44021	Sterimol/B3: 4.55653
Sterimol/B4: 6.36995	Sterimol/L: 18.0803

Surface and Volume Properties
Accessible surface: 584.353	Positive charged surface: 274.687	Negative charged surface: 309.667	Volume: 315.75
Hydrophobic surface: 369.35	Hydrophilic surface: 215.003

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00940726
CHEMDIV-ZINC04669009