MMsINC Database Search


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MMsINC code: MMs01434800

Type: Neutral
Formula: C₂₁H₂₉N₄O₃S+

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc([nH+]c1)N1CCN(CC1)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C21H28N4O3S/c1-4-25(5-2)29(27,28)20-10-11-21(22-16-20)24-14-12-23(13-15-24)19-8-6-18(7-9-19)17(3)26/h6-11,16H,4-5,12-15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1033 kcal/mol

Physical Properties
Molecular Weight: 417.554 g/mol	logS: -3.09186	SlogP: 2.0604	Reactive groups: 0

Topological Properties
Globularity: 0.0499412	Sterimol/B1: 2.53244	Sterimol/B2: 3.83044	Sterimol/B3: 5.36702
Sterimol/B4: 6.0661	Sterimol/L: 21.7356

Surface and Volume Properties
Accessible surface: 700.516	Positive charged surface: 477.233	Negative charged surface: 223.283	Volume: 406.375
Hydrophobic surface: 510.862	Hydrophilic surface: 189.654

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

MMs01434801
ENAMINE-ZINC03426499