MMsINC Database Search


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MMsINC code: MMs03478865

Type: Neutral
Formula: C₁₈H₁₇N₃S

SMILES:

S=C(Nc1cc(nc2c1cccc2)C)NCc1ccccc1

InChI:

InChI=1/C18H17N3S/c1-13-11-17(15-9-5-6-10-16(15)20-13)21-18(22)19-12-14-7-3-2-4-8-14/h2-11H,12H2,1H3,(H2,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.841 kcal/mol

Physical Properties
Molecular Weight: 307.421 g/mol	logS: -5.31466	SlogP: 4.29622	Reactive groups: 0

Topological Properties
Globularity: 0.0347431	Sterimol/B1: 2.04771	Sterimol/B2: 3.36695	Sterimol/B3: 3.78393
Sterimol/B4: 8.91694	Sterimol/L: 16.8182

Surface and Volume Properties
Accessible surface: 566.001	Positive charged surface: 320.301	Negative charged surface: 240.763	Volume: 301.875
Hydrophobic surface: 465.403	Hydrophilic surface: 100.598

Pharmacophoric Properties
Hydrogen bond donors: 2	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.