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MMsINC code: MMs00921030

Type: Neutral
Formula: C₂₁H₂₀N₃S+

SMILES:

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

InChI:

InChI=1/C21H19N3S/c1-15-7-3-4-8-18(15)22-21-20(16-10-12-17(25-2)13-11-16)23-19-9-5-6-14-24(19)21/h3-14,22H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4755 kcal/mol

Physical Properties
Molecular Weight: 346.478 g/mol	logS: -6.09996	SlogP: 5.24062	Reactive groups: 0

Topological Properties
Globularity: 0.0995373	Sterimol/B1: 2.21175	Sterimol/B2: 2.98806	Sterimol/B3: 5.99819
Sterimol/B4: 9.52829	Sterimol/L: 15.2782

Surface and Volume Properties
Accessible surface: 623.222	Positive charged surface: 367.564	Negative charged surface: 255.658	Volume: 348.375
Hydrophobic surface: 529.382	Hydrophilic surface: 93.84

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

MMs00921031
CHEMDIV-ZINC03911640