MMsINC Database Search


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MMsINC code: MMs01107307

Type: Neutral
Formula: C₁₉H₂₀ClN₃O₃S

SMILES:

Clc1ccc(cc1)C(=O)NC(=S)Nc1cc(OC)c(NC(=O)C(C)C)cc1

InChI:

InChI=1/C19H20ClN3O3S/c1-11(2)17(24)22-15-9-8-14(10-16(15)26-3)21-19(27)23-18(25)12-4-6-13(20)7-5-12/h4-11H,1-3H3,(H,22,24)(H2,21,23,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.82 kcal/mol

Physical Properties
Molecular Weight: 405.906 g/mol	logS: -6.21602	SlogP: 4.0699	Reactive groups: 0

Topological Properties
Globularity: 0.0259609	Sterimol/B1: 2.07642	Sterimol/B2: 3.34634	Sterimol/B3: 4.84552
Sterimol/B4: 7.27727	Sterimol/L: 21.7686

Surface and Volume Properties
Accessible surface: 680.79	Positive charged surface: 388.818	Negative charged surface: 291.971	Volume: 361.625
Hydrophobic surface: 493.98	Hydrophilic surface: 186.81

Pharmacophoric Properties
Hydrogen bond donors: 3	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.