MMsINC Database Search


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MMsINC code: MMs01306358

Type: Neutral
Formula: C₂₀H₁₇N₃S

SMILES:

s1cc(nc1-c1cccnc1)-c1cc(n(c1C)-c1ccccc1)C

InChI:

InChI=1/C20H17N3S/c1-14-11-18(15(2)23(14)17-8-4-3-5-9-17)19-13-24-20(22-19)16-7-6-10-21-12-16/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2414 kcal/mol

Physical Properties
Molecular Weight: 331.443 g/mol	logS: -4.86508	SlogP: 5.27964	Reactive groups: 0

Topological Properties
Globularity: 0.0328838	Sterimol/B1: 2.70542	Sterimol/B2: 3.22664	Sterimol/B3: 3.59144
Sterimol/B4: 7.14381	Sterimol/L: 16.8335

Surface and Volume Properties
Accessible surface: 581.517	Positive charged surface: 332.625	Negative charged surface: 243.328	Volume: 324.5
Hydrophobic surface: 537.265	Hydrophilic surface: 44.252

Pharmacophoric Properties
Hydrogen bond donors: 0	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.