MMsINC Database Search


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MMsINC code: MMs01514553

Type: Neutral
Formula: C₁₈H₁₅N₃OS

SMILES:

S(CC#N)C1=Nc2c(cccc2)C(=O)N1c1ccc(cc1)CC

InChI:

InChI=1/C18H15N3OS/c1-2-13-7-9-14(10-8-13)21-17(22)15-5-3-4-6-16(15)20-18(21)23-12-11-19/h3-10H,2,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1363 kcal/mol

Physical Properties
Molecular Weight: 321.404 g/mol	logS: -6.32367	SlogP: 4.15365	Reactive groups: 0

Topological Properties
Globularity: 0.0547613	Sterimol/B1: 3.62099	Sterimol/B2: 3.62524	Sterimol/B3: 5.03614
Sterimol/B4: 7.56842	Sterimol/L: 16.4032

Surface and Volume Properties
Accessible surface: 573.989	Positive charged surface: 335.515	Negative charged surface: 238.474	Volume: 307.875
Hydrophobic surface: 402.612	Hydrophilic surface: 171.377

Pharmacophoric Properties
Hydrogen bond donors: 0	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.