MMsINC Database Search


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MMsINC code: MMs00921032

Type: Neutral
Formula: C₂₂H₂₂N₃S+

SMILES:

S(C)c1ccc(cc1)-c1[nH+]c2n(C=CC(=C2)C)c1Nc1ccccc1C

InChI:

InChI=1/C22H21N3S/c1-15-12-13-25-20(14-15)24-21(17-8-10-18(26-3)11-9-17)22(25)23-19-7-5-4-6-16(19)2/h4-14,23H,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5843 kcal/mol

Physical Properties
Molecular Weight: 360.505 g/mol	logS: -6.43036	SlogP: 5.63072	Reactive groups: 0

Topological Properties
Globularity: 0.087332	Sterimol/B1: 2.53527	Sterimol/B2: 3.89771	Sterimol/B3: 4.32179
Sterimol/B4: 10.0202	Sterimol/L: 16.9834

Surface and Volume Properties
Accessible surface: 647.075	Positive charged surface: 388.356	Negative charged surface: 258.719	Volume: 367.25
Hydrophobic surface: 553.248	Hydrophilic surface: 93.827

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs00921033
CHEMDIV-ZINC03911641