MMsINC Database Search


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MMsINC code: MMs01690197

Type: Neutral
Formula: C₂₁H₁₉N₄O₃S+

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1cc(ccc1)C(=O)Nc1[nH+]c2c([nH]1)cccc
2

InChI:

InChI=1/C21H18N4O3S/c1-25(16-9-3-2-4-10-16)29(27,28)17-11-7-8-15(14-17)20(26)24-21-22-18-12-5-6-13-19(18)23-21/h2-14H,1H3,(H2,22,23,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.5747 kcal/mol

Physical Properties
Molecular Weight: 407.474 g/mol	logS: -6.08934	SlogP: 3.0594	Reactive groups: 0

Topological Properties
Globularity: 0.0482662	Sterimol/B1: 3.8658	Sterimol/B2: 4.7552	Sterimol/B3: 4.87677
Sterimol/B4: 6.74306	Sterimol/L: 18.2387

Surface and Volume Properties
Accessible surface: 647.751	Positive charged surface: 390.114	Negative charged surface: 257.637	Volume: 372.25
Hydrophobic surface: 482.197	Hydrophilic surface: 165.554

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01690198
ENAMINE-ZINC06648712