MMsINC Database Search


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MMsINC code: MMs03109934

Type: Neutral
Formula: C₂₀H₁₇N₃S

SMILES:

s1cccc1CNc1nc(nc2c1cccc2)-c1ccccc1C

InChI:

InChI=1/C20H17N3S/c1-14-7-2-3-9-16(14)20-22-18-11-5-4-10-17(18)19(23-20)21-13-15-8-6-12-24-15/h2-12H,13H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6855 kcal/mol

Physical Properties
Molecular Weight: 331.443 g/mol	logS: -6.97629	SlogP: 5.54522	Reactive groups: 0

Topological Properties
Globularity: 0.0680598	Sterimol/B1: 2.75132	Sterimol/B2: 4.54812	Sterimol/B3: 5.84017
Sterimol/B4: 6.73001	Sterimol/L: 15.7596

Surface and Volume Properties
Accessible surface: 595.408	Positive charged surface: 306.964	Negative charged surface: 278.143	Volume: 323.875
Hydrophobic surface: 560.172	Hydrophilic surface: 35.236

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.