MMsINC Database Search


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MMsINC code: MMs00422785

Type: Neutral
Formula: C₁₇H₂₁N₃O₃S

SMILES:

S(=O)(=O)(NCCCNC(=O)c1ccc(nc1)C)c1ccc(cc1)C

InChI:

InChI=1/C17H21N3O3S/c1-13-4-8-16(9-5-13)24(22,23)20-11-3-10-18-17(21)15-7-6-14(2)19-12-15/h4-9,12,20H,3,10-11H2,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1338 kcal/mol

Physical Properties
Molecular Weight: 347.439 g/mol	logS: -2.89427	SlogP: 1.79684	Reactive groups: 0

Topological Properties
Globularity: 0.0391749	Sterimol/B1: 2.3982	Sterimol/B2: 2.85172	Sterimol/B3: 4.82137
Sterimol/B4: 7.6479	Sterimol/L: 20.2609

Surface and Volume Properties
Accessible surface: 633.351	Positive charged surface: 386.55	Negative charged surface: 246.8	Volume: 327
Hydrophobic surface: 494.292	Hydrophilic surface: 139.059

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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.