MMsINC Database Search


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MMsINC code: MMs01695135

Type: Neutral
Formula: C₂₀H₁₇N₃OS

SMILES:

s1cccc1CCC(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H17N3OS/c24-19(12-11-16-4-3-13-25-16)21-15-9-7-14(8-10-15)20-22-17-5-1-2-6-18(17)23-20/h1-10,13H,11-12H2,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8158 kcal/mol

Physical Properties
Molecular Weight: 347.442 g/mol	logS: -6.21029	SlogP: 4.86267	Reactive groups: 0

Topological Properties
Globularity: 0.011091	Sterimol/B1: 2.96674	Sterimol/B2: 3.53523	Sterimol/B3: 4.34114
Sterimol/B4: 4.49855	Sterimol/L: 22.1075

Surface and Volume Properties
Accessible surface: 628.644	Positive charged surface: 344.589	Negative charged surface: 284.055	Volume: 331
Hydrophobic surface: 551.53	Hydrophilic surface: 77.114

Pharmacophoric Properties
Hydrogen bond donors: 3	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.