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MMsINC code: MMs00808211

Type: Neutral
Formula: C₁₈H₁₃ClN₂O₄S

SMILES:

Clc1ccc(cc1)C(Oc1cc(ccc1OC)\C=C\1/SC(NC/1=O)=N)=O

InChI:

InChI=1/C18H13ClN2O4S/c1-24-13-7-2-10(9-15-16(22)21-18(20)26-15)8-14(13)25-17(23)11-3-5-12(19)6-4-11/h2-9H,1H3,(H2,20,21,22)/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0328 kcal/mol

Physical Properties
Molecular Weight: 388.831 g/mol	logS: -6.19015	SlogP: 3.70647	Reactive groups: 0

Topological Properties
Globularity: 0.0423553	Sterimol/B1: 2.1378	Sterimol/B2: 3.67687	Sterimol/B3: 3.93168
Sterimol/B4: 8.66269	Sterimol/L: 19.8994

Surface and Volume Properties
Accessible surface: 623.509	Positive charged surface: 322.72	Negative charged surface: 300.788	Volume: 327.375
Hydrophobic surface: 414.82	Hydrophilic surface: 208.689

Pharmacophoric Properties
Hydrogen bond donors: 2	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.