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MMsINC code: MMs01992512

Type: Tautomer
Formula: C₂₀H₁₉N₃S

SMILES:

s1cccc1C(Nc1nccc(c1)C)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C20H19N3S/c1-13-9-10-21-18(12-13)23-20(17-8-5-11-24-17)19-14(2)22-16-7-4-3-6-15(16)19/h3-12,20,22H,1-2H3,(H,21,23)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4681 kcal/mol

Physical Properties
Molecular Weight: 333.459 g/mol	logS: -4.65414	SlogP: 5.53824	Reactive groups: 0

Topological Properties
Globularity: 0.285558	Sterimol/B1: 3.17245	Sterimol/B2: 5.2284	Sterimol/B3: 5.42938
Sterimol/B4: 7.19516	Sterimol/L: 14.4718

Surface and Volume Properties
Accessible surface: 581.11	Positive charged surface: 329.525	Negative charged surface: 247.149	Volume: 328
Hydrophobic surface: 528.005	Hydrophilic surface: 53.105

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs01992511
IFLAB-ZINC02550676