MMsINC Database Search


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MMsINC code: MMs01303481

Type: Neutral
Formula: C₂₀H₁₉N₆O₃S+

SMILES:

S(=O)(=O)(Nc1nc2c(nc1-[n+]1ccn(c1)C)cccc2)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C20H18N6O3S/c1-14(27)21-15-7-9-16(10-8-15)30(28,29)24-19-20(26-12-11-25(2)13-26)23-18-6-4-3-5-17(18)22-19/h3-13H,1-2H3,(H-,21,22,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.92 kcal/mol

Physical Properties
Molecular Weight: 423.477 g/mol	logS: -3.3696	SlogP: 2.3634	Reactive groups: 0

Topological Properties
Globularity: 0.112381	Sterimol/B1: 2.54525	Sterimol/B2: 4.371	Sterimol/B3: 6.82255
Sterimol/B4: 8.40066	Sterimol/L: 17.6633

Surface and Volume Properties
Accessible surface: 665.655	Positive charged surface: 434.086	Negative charged surface: 231.569	Volume: 373.75
Hydrophobic surface: 435.545	Hydrophilic surface: 230.11

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.