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MMsINC code: MMs00852369

Type: Neutral
Formula: C₂₁H₂₀N₃S+

SMILES:

S(C)c1ccc(cc1)-c1[nH+]c2n(C=CC=C2)c1Nc1ccc(cc1)C

InChI:

InChI=1/C21H19N3S/c1-15-6-10-17(11-7-15)22-21-20(16-8-12-18(25-2)13-9-16)23-19-5-3-4-14-24(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)=69.7803 kcal/mol

Physical Properties
Molecular Weight: 346.478 g/mol	logS: -6.41341	SlogP: 5.24062	Reactive groups: 0

Topological Properties
Globularity: 0.0585847	Sterimol/B1: 2.34338	Sterimol/B2: 2.92035	Sterimol/B3: 4.11931
Sterimol/B4: 10.2805	Sterimol/L: 16.0378

Surface and Volume Properties
Accessible surface: 632.408	Positive charged surface: 375.38	Negative charged surface: 257.028	Volume: 350.375
Hydrophobic surface: 528.847	Hydrophilic surface: 103.561

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

MMs00852370
CHEMDIV-ZINC00427578