MMsINC Database Search


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MMsINC code: MMs01555266

Type: Neutral
Formula: C₁₈H₁₉N₄O₃S+

SMILES:

S(CC(=O)Nc1ccccc1C(=O)N)c1[nH+]c2c([nH]1)cc(OCC)cc2

InChI:

InChI=1/C18H18N4O3S/c1-2-25-11-7-8-14-15(9-11)22-18(21-14)26-10-16(23)20-13-6-4-3-5-12(13)17(19)24/h3-9H,2,10H2,1H3,(H2,19,24)(H,20,23)(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.5458 kcal/mol

Physical Properties
Molecular Weight: 371.441 g/mol	logS: -6.02947	SlogP: 2.2104	Reactive groups: 0

Topological Properties
Globularity: 0.0114971	Sterimol/B1: 2.52103	Sterimol/B2: 2.76362	Sterimol/B3: 3.44511
Sterimol/B4: 7.92528	Sterimol/L: 19.3577

Surface and Volume Properties
Accessible surface: 640.968	Positive charged surface: 410.641	Negative charged surface: 230.327	Volume: 336.875
Hydrophobic surface: 399.818	Hydrophilic surface: 241.15

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01555267
ENAMINE-ZINC04830401