MMsINC Database Search


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MMsINC code: MMs03838160

Type: Neutral
Formula: C₂₃H₂₁N₄O₂S+

SMILES:

S(CC(=O)N(C)c1ccccc1)c1nc2c(cccc2)c(c1)C(=O)c1[n+](cc[nH]1)C

InChI:

InChI=1/C23H20N4O2S/c1-26-13-12-24-23(26)22(29)18-14-20(25-19-11-7-6-10-17(18)19)30-15-21(28)27(2)16-8-4-3-5-9-16/h3-14H,15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.258 kcal/mol

Physical Properties
Molecular Weight: 417.513 g/mol	logS: -5.57499	SlogP: 3.7327	Reactive groups: 0

Topological Properties
Globularity: 0.0475484	Sterimol/B1: 2.26893	Sterimol/B2: 2.73879	Sterimol/B3: 5.82413
Sterimol/B4: 8.51307	Sterimol/L: 20.3088

Surface and Volume Properties
Accessible surface: 705.927	Positive charged surface: 468.321	Negative charged surface: 234.824	Volume: 395.625
Hydrophobic surface: 514.877	Hydrophilic surface: 191.05

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.