MMsINC Database Search


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MMsINC code: MMs02725311

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₄S

SMILES:

Clc1c2c(sc1C(=O)NNC(=O)c1ccc(OC)cc1)cc(OC)cc2

InChI:

InChI=1/C18H15ClN2O4S/c1-24-11-5-3-10(4-6-11)17(22)20-21-18(23)16-15(19)13-8-7-12(25-2)9-14(13)26-16/h3-9H,1-2H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.008 kcal/mol

Physical Properties
Molecular Weight: 390.847 g/mol	logS: -6.0718	SlogP: 3.6467	Reactive groups: 0

Topological Properties
Globularity: 0.00221791	Sterimol/B1: 2.37505	Sterimol/B2: 2.3762	Sterimol/B3: 3.72621
Sterimol/B4: 5.71939	Sterimol/L: 22.5378

Surface and Volume Properties
Accessible surface: 632.725	Positive charged surface: 347.508	Negative charged surface: 279.35	Volume: 335
Hydrophobic surface: 523.72	Hydrophilic surface: 109.005

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.