MMsINC Database Search


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MMsINC code: MMs01021308

Type: Neutral
Formula: C₂₂H₁₉N₃OS

SMILES:

S(c1c2c([nH]c1C(=O)NCc1cccnc1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C22H19N3OS/c1-15-8-10-17(11-9-15)27-21-18-6-2-3-7-19(18)25-20(21)22(26)24-14-16-5-4-12-23-13-16/h2-13,25H,14H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0853 kcal/mol

Physical Properties
Molecular Weight: 373.48 g/mol	logS: -5.80277	SlogP: 5.21892	Reactive groups: 0

Topological Properties
Globularity: 0.109263	Sterimol/B1: 2.37316	Sterimol/B2: 2.45147	Sterimol/B3: 6.01884
Sterimol/B4: 10.7269	Sterimol/L: 16.3693

Surface and Volume Properties
Accessible surface: 654.447	Positive charged surface: 390.26	Negative charged surface: 261.327	Volume: 359.5
Hydrophobic surface: 581.28	Hydrophilic surface: 73.167

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.