MMsINC Database Search


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MMsINC code: MMs01991698

Type: Neutral
Formula: C₁₉H₁₈ClN₃O₃S

SMILES:

Clc1cc(NC(=O)CSc2nccn2-c2ccc(OC)cc2)c(OC)cc1

InChI:

InChI=1/C19H18ClN3O3S/c1-25-15-6-4-14(5-7-15)23-10-9-21-19(23)27-12-18(24)22-16-11-13(20)3-8-17(16)26-2/h3-11H,12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.016 kcal/mol

Physical Properties
Molecular Weight: 403.89 g/mol	logS: -6.16159	SlogP: 4.2737	Reactive groups: 0

Topological Properties
Globularity: 0.0298922	Sterimol/B1: 3.13087	Sterimol/B2: 3.16334	Sterimol/B3: 3.48097
Sterimol/B4: 9.94106	Sterimol/L: 17.8114

Surface and Volume Properties
Accessible surface: 680.307	Positive charged surface: 435.849	Negative charged surface: 244.457	Volume: 357.75
Hydrophobic surface: 569.812	Hydrophilic surface: 110.495

Pharmacophoric Properties
Hydrogen bond donors: 1	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.