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MMsINC code: MMs00795547

Type: Neutral
Formula: C₁₇H₁₁ClN₂O₃S

SMILES:

Clc1ccccc1NC=1S\C(=C/c2cc(ccc2)C(O)=O)\C(=O)N=1

InChI:

InChI=1/C17H11ClN2O3S/c18-12-6-1-2-7-13(12)19-17-20-15(21)14(24-17)9-10-4-3-5-11(8-10)16(22)23/h1-9H,(H,22,23)(H,19,20,21)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.917 kcal/mol

Physical Properties
Molecular Weight: 358.805 g/mol	logS: -5.71298	SlogP: 4.1206	Reactive groups: 0

Topological Properties
Globularity: 0.0266248	Sterimol/B1: 2.4788	Sterimol/B2: 3.00086	Sterimol/B3: 3.66058
Sterimol/B4: 6.74192	Sterimol/L: 18.3034

Surface and Volume Properties
Accessible surface: 572.011	Positive charged surface: 258.944	Negative charged surface: 313.067	Volume: 300.625
Hydrophobic surface: 373.317	Hydrophilic surface: 198.694

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00795548
CHEMBRIDGE-ZINC04833364