MMsINC Database Search


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MMsINC code: MMs00911036

Type: Neutral
Formula: C₁₉H₁₈ClN₃O₂S

SMILES:

Clc1ccc(Sc2ccc(cc2NC(=O)C)C(=O)N(CCC#N)C)cc1

InChI:

InChI=1/C19H18ClN3O2S/c1-13(24)22-17-12-14(19(25)23(2)11-3-10-21)4-9-18(17)26-16-7-5-15(20)6-8-16/h4-9,12H,3,11H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.153 kcal/mol

Physical Properties
Molecular Weight: 387.891 g/mol	logS: -5.47331	SlogP: 4.43528	Reactive groups: 0

Topological Properties
Globularity: 0.0674945	Sterimol/B1: 2.18762	Sterimol/B2: 3.71454	Sterimol/B3: 3.79771
Sterimol/B4: 12.0029	Sterimol/L: 17.8687

Surface and Volume Properties
Accessible surface: 649.27	Positive charged surface: 354.106	Negative charged surface: 295.164	Volume: 353
Hydrophobic surface: 468.163	Hydrophilic surface: 181.107

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.