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MMsINC code: MMs02621057

Type: Neutral
Formula: C₂₀H₁₃ClN₂O₂S

SMILES:

Clc1ccc(cc1)-c1c2c(sc(C(O)=O)c2N)nc(c1)-c1ccccc1

InChI:

InChI=1/C20H13ClN2O2S/c21-13-8-6-11(7-9-13)14-10-15(12-4-2-1-3-5-12)23-19-16(14)17(22)18(26-19)20(24)25/h1-10H,22H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8528 kcal/mol

Physical Properties
Molecular Weight: 380.855 g/mol	logS: -7.79072	SlogP: 5.5641	Reactive groups: 0

Topological Properties
Globularity: 0.0347791	Sterimol/B1: 3.18237	Sterimol/B2: 3.325	Sterimol/B3: 6.7481
Sterimol/B4: 6.91481	Sterimol/L: 14.9702

Surface and Volume Properties
Accessible surface: 595.193	Positive charged surface: 263.605	Negative charged surface: 317.638	Volume: 330.75
Hydrophobic surface: 456.864	Hydrophilic surface: 138.329

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02621058
PHARMEK-ZINC01305941