MMsINC Database Search


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MMsINC code: MMs02594564

Type: Neutral
Formula: C₂₀H₁₇N₃OS

SMILES:

S1\C(=C\c2c3c([nH]c2)cccc3)\C(=O)N=C1N(CC)c1ccccc1

InChI:

InChI=1/C20H17N3OS/c1-2-23(15-8-4-3-5-9-15)20-22-19(24)18(25-20)12-14-13-21-17-11-7-6-10-16(14)17/h3-13,21H,2H2,1H3/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3175 kcal/mol

Physical Properties
Molecular Weight: 347.442 g/mol	logS: -5.52041	SlogP: 4.6647	Reactive groups: 0

Topological Properties
Globularity: 0.0452345	Sterimol/B1: 2.93285	Sterimol/B2: 3.52194	Sterimol/B3: 4.51324
Sterimol/B4: 8.04308	Sterimol/L: 16.4499

Surface and Volume Properties
Accessible surface: 603.129	Positive charged surface: 334.929	Negative charged surface: 263.02	Volume: 332.75
Hydrophobic surface: 453.601	Hydrophilic surface: 149.528

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.