MMsINC Database Search


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MMsINC code: MMs00660060

Type: Neutral
Formula: C₂₄H₁₉N₃OS

SMILES:

S=C(Nc1ccc(cc1)Cc1ccncc1)NC(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C24H19N3OS/c28-23(22-7-3-5-19-4-1-2-6-21(19)22)27-24(29)26-20-10-8-17(9-11-20)16-18-12-14-25-15-13-18/h1-15H,16H2,(H2,26,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.977 kcal/mol

Physical Properties
Molecular Weight: 397.502 g/mol	logS: -7.55448	SlogP: 4.95237	Reactive groups: 0

Topological Properties
Globularity: 0.0328278	Sterimol/B1: 3.06027	Sterimol/B2: 3.64701	Sterimol/B3: 4.44456
Sterimol/B4: 6.85808	Sterimol/L: 20.478

Surface and Volume Properties
Accessible surface: 665.877	Positive charged surface: 390.036	Negative charged surface: 265.585	Volume: 381.25
Hydrophobic surface: 552.838	Hydrophilic surface: 113.039

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.