MMsINC Database Search


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MMsINC code: MMs00856962

Type: Neutral
Formula: C₂₀H₁₄ClN₃O₂S

SMILES:

Clc1ccc(SCC(=O)Nc2ccc(cc2)-c2oc3cccnc3n2)cc1

InChI:

InChI=1/C20H14ClN3O2S/c21-14-5-9-16(10-6-14)27-12-18(25)23-15-7-3-13(4-8-15)20-24-19-17(26-20)2-1-11-22-19/h1-11H,12H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9978 kcal/mol

Physical Properties
Molecular Weight: 395.87 g/mol	logS: -8.90415	SlogP: 5.274	Reactive groups: 0

Topological Properties
Globularity: 0.00600851	Sterimol/B1: 2.49232	Sterimol/B2: 2.78566	Sterimol/B3: 3.91896
Sterimol/B4: 4.4522	Sterimol/L: 23.8296

Surface and Volume Properties
Accessible surface: 653.779	Positive charged surface: 332.977	Negative charged surface: 320.801	Volume: 347
Hydrophobic surface: 514.208	Hydrophilic surface: 139.571

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.