MMsINC Database Search


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MMsINC code: MMs01101173

Type: Neutral
Formula: C₂₁H₁₄Cl₂N₄O₂S

SMILES:

Clc1ccc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)cc1-c1oc2cccnc2n1

InChI:

InChI=1/C21H14Cl2N4O2S/c22-13-5-3-12(4-6-13)10-18(28)26-21(30)25-14-7-8-16(23)15(11-14)20-27-19-17(29-20)2-1-9-24-19/h1-9,11H,10H2,(H2,25,26,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.341 kcal/mol

Physical Properties
Molecular Weight: 457.341 g/mol	logS: -10.1156	SlogP: 5.25227	Reactive groups: 0

Topological Properties
Globularity: 0.0338663	Sterimol/B1: 3.09661	Sterimol/B2: 3.4398	Sterimol/B3: 3.83794
Sterimol/B4: 9.69269	Sterimol/L: 18.6299

Surface and Volume Properties
Accessible surface: 701.02	Positive charged surface: 354.882	Negative charged surface: 346.138	Volume: 383
Hydrophobic surface: 544.239	Hydrophilic surface: 156.781

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.