MMsINC Database Search


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MMsINC code: MMs02609195

Type: Neutral
Formula: C₂₀H₁₇N₃S

SMILES:

s1c2c(cc1-c1cnc(nc1)NCCc1ccccc1)cccc2

InChI:

InChI=1/C20H17N3S/c1-2-6-15(7-3-1)10-11-21-20-22-13-17(14-23-20)19-12-16-8-4-5-9-18(16)24-19/h1-9,12-14H,10-11H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0221 kcal/mol

Physical Properties
Molecular Weight: 331.443 g/mol	logS: -6.41092	SlogP: 5.01287	Reactive groups: 0

Topological Properties
Globularity: 0.0232229	Sterimol/B1: 2.54741	Sterimol/B2: 3.61717	Sterimol/B3: 3.61839
Sterimol/B4: 6.3317	Sterimol/L: 20.1966

Surface and Volume Properties
Accessible surface: 614.05	Positive charged surface: 362.107	Negative charged surface: 246.528	Volume: 326.625
Hydrophobic surface: 556.608	Hydrophilic surface: 57.442

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.