MMsINC Database Search


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MMsINC code: MMs01437031

Type: Ionized
Formula: C₁₇H₁₈N₃O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)C(N2CCc3c2cccc3)C)cc1

InChI:

InChI=1/C17H19N3O3S/c1-12(20-11-10-13-4-2-3-5-16(13)20)17(21)19-14-6-8-15(9-7-14)24(18,22)23/h2-9,12H,10-11H2,1H3,(H3,18,19,21,22,23)/p-1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8237 kcal/mol

Physical Properties
Molecular Weight: 344.415 g/mol	logS: -4.0708	SlogP: 2.04787	Reactive groups: 0

Topological Properties
Globularity: 0.122557	Sterimol/B1: 2.32683	Sterimol/B2: 4.2262	Sterimol/B3: 4.43387
Sterimol/B4: 8.32286	Sterimol/L: 15.0147

Surface and Volume Properties
Accessible surface: 574.674	Positive charged surface: 295.93	Negative charged surface: 278.744	Volume: 314.125
Hydrophobic surface: 419.462	Hydrophilic surface: 155.212

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	Basic groups: 0
Chiral centers: 1

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

search links for this molecule:

Parent related molecule:

MMs01437030
ENAMINE-ZINC03430171