MMsINC Database Search


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MMsINC code: MMs03653729

Type: Neutral
Formula: C₂₂H₁₉N₃O₃S

SMILES:

S=C(Nc1ccc(cc1)Cc1ccncc1)NC(=O)c1cc2OCCOc2cc1

InChI:

InChI=1/C22H19N3O3S/c26-21(17-3-6-19-20(14-17)28-12-11-27-19)25-22(29)24-18-4-1-15(2-5-18)13-16-7-9-23-10-8-16/h1-10,14H,11-13H2,(H2,24,25,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.38 kcal/mol

Physical Properties
Molecular Weight: 405.478 g/mol	logS: -5.9262	SlogP: 3.57037	Reactive groups: 0

Topological Properties
Globularity: 0.0327852	Sterimol/B1: 2.68532	Sterimol/B2: 3.25466	Sterimol/B3: 4.82722
Sterimol/B4: 5.25817	Sterimol/L: 21.7034

Surface and Volume Properties
Accessible surface: 660.379	Positive charged surface: 444.253	Negative charged surface: 216.126	Volume: 373.5
Hydrophobic surface: 520.336	Hydrophilic surface: 140.043

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.