MMsINC Database Search


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MMsINC code: MMs02800524

Type: Neutral
Formula: C₁₈H₁₃Cl₂N₃O₂S

SMILES:

Clc1ccccc1NC(=O)c1sc(nc1C)NC(=O)c1ccc(Cl)cc1

InChI:

InChI=1/C18H13Cl2N3O2S/c1-10-15(17(25)22-14-5-3-2-4-13(14)20)26-18(21-10)23-16(24)11-6-8-12(19)9-7-11/h2-9H,1H3,(H,22,25)(H,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7847 kcal/mol

Physical Properties
Molecular Weight: 406.293 g/mol	logS: -6.73112	SlogP: 5.26292	Reactive groups: 0

Topological Properties
Globularity: 0.00833743	Sterimol/B1: 2.3186	Sterimol/B2: 2.82935	Sterimol/B3: 3.0208
Sterimol/B4: 8.72527	Sterimol/L: 20.7812

Surface and Volume Properties
Accessible surface: 635.09	Positive charged surface: 277.779	Negative charged surface: 357.311	Volume: 340
Hydrophobic surface: 541.361	Hydrophilic surface: 93.729

Pharmacophoric Properties
Hydrogen bond donors: 2	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.