MMsINC Database Search


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MMsINC code: MMs02031176

Type: Neutral
Formula: C₂₁H₁₇N₃OS

SMILES:

S(C)c1ccccc1C(=O)Nc1cc(ccc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H17N3OS/c1-26-19-12-5-2-9-16(19)21(25)22-15-8-6-7-14(13-15)20-23-17-10-3-4-11-18(17)24-20/h2-13H,1H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.132 kcal/mol

Physical Properties
Molecular Weight: 359.453 g/mol	logS: -7.48163	SlogP: 5.2041	Reactive groups: 0

Topological Properties
Globularity: 0.0276121	Sterimol/B1: 2.08395	Sterimol/B2: 2.26934	Sterimol/B3: 4.36501
Sterimol/B4: 10.0512	Sterimol/L: 17.8229

Surface and Volume Properties
Accessible surface: 620.458	Positive charged surface: 336.753	Negative charged surface: 283.704	Volume: 342.375
Hydrophobic surface: 530.665	Hydrophilic surface: 89.793

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.