MMsINC Database Search


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MMsINC code: MMs00373769

Type: Neutral
Formula: C₂₁H₁₉N₃O₂S

SMILES:

s1cccc1\C=C(\NC(=O)c1ccc(cc1)C)/C(=O)NCc1ccncc1

InChI:

InChI=1/C21H19N3O2S/c1-15-4-6-17(7-5-15)20(25)24-19(13-18-3-2-12-27-18)21(26)23-14-16-8-10-22-11-9-16/h2-13H,14H2,1H3,(H,23,26)(H,24,25)/b19-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.175 kcal/mol

Physical Properties
Molecular Weight: 377.468 g/mol	logS: -4.8332	SlogP: 3.80522	Reactive groups: 0

Topological Properties
Globularity: 0.0488758	Sterimol/B1: 2.66621	Sterimol/B2: 3.41881	Sterimol/B3: 3.98514
Sterimol/B4: 9.06004	Sterimol/L: 18.7288

Surface and Volume Properties
Accessible surface: 656.081	Positive charged surface: 382.901	Negative charged surface: 273.179	Volume: 357.375
Hydrophobic surface: 567.978	Hydrophilic surface: 88.103

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.