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MMsINC code: MMs00920674

Type: Neutral
Formula: C₂₁H₂₆N₃S+

SMILES:

S(C)c1ccc(cc1)-c1[nH+]c2n(C=CC(=C2)C)c1NC1CCCCC1

InChI:

InChI=1/C21H25N3S/c1-15-12-13-24-19(14-15)23-20(16-8-10-18(25-2)11-9-16)21(24)22-17-6-4-3-5-7-17/h8-14,17,22H,3-7H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8927 kcal/mol

Physical Properties
Molecular Weight: 352.526 g/mol	logS: -5.91717	SlogP: 5.3233	Reactive groups: 0

Topological Properties
Globularity: 0.0883346	Sterimol/B1: 2.53103	Sterimol/B2: 3.50455	Sterimol/B3: 3.63051
Sterimol/B4: 10.7133	Sterimol/L: 16.8067

Surface and Volume Properties
Accessible surface: 652.674	Positive charged surface: 442.739	Negative charged surface: 209.936	Volume: 364
Hydrophobic surface: 555.776	Hydrophilic surface: 96.898

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

MMs00920675
CHEMDIV-ZINC03909909