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MMsINC code: MMs00693041

Type: Neutral
Formula: C₁₆H₁₃Cl₂N₃O₄S

SMILES:

Clc1cc(NC(=S)NC(OC)=O)ccc1NC(=O)c1cc(Cl)ccc1O

InChI:

InChI=1/C16H13Cl2N3O4S/c1-25-16(24)21-15(26)19-9-3-4-12(11(18)7-9)20-14(23)10-6-8(17)2-5-13(10)22/h2-7,22H,1H3,(H,20,23)(H2,19,21,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.843 kcal/mol

Physical Properties
Molecular Weight: 414.269 g/mol	logS: -6.2039	SlogP: 4.0041	Reactive groups: 0

Topological Properties
Globularity: 0.025582	Sterimol/B1: 3.00934	Sterimol/B2: 3.25017	Sterimol/B3: 3.98944
Sterimol/B4: 6.60324	Sterimol/L: 20.6977

Surface and Volume Properties
Accessible surface: 635.175	Positive charged surface: 323.771	Negative charged surface: 311.404	Volume: 333.5
Hydrophobic surface: 428.883	Hydrophilic surface: 206.292

Pharmacophoric Properties
Hydrogen bond donors: 4	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.