MMsINC Database Search


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MMsINC code: MMs03120020

Type: Neutral
Formula: C₁₇H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ncccc1)C)c1ccc(OCC)cc1

InChI:

InChI=1/C17H21N3O4S/c1-3-24-15-7-9-16(10-8-15)25(22,23)20(2)13-17(21)19-12-14-6-4-5-11-18-14/h4-11H,3,12-13H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7293 kcal/mol

Physical Properties
Molecular Weight: 363.438 g/mol	logS: -2.51128	SlogP: 1.6836	Reactive groups: 0

Topological Properties
Globularity: 0.0814836	Sterimol/B1: 2.14376	Sterimol/B2: 2.91476	Sterimol/B3: 4.8579
Sterimol/B4: 9.9561	Sterimol/L: 17.1024

Surface and Volume Properties
Accessible surface: 623.89	Positive charged surface: 421.401	Negative charged surface: 202.489	Volume: 336
Hydrophobic surface: 486.959	Hydrophilic surface: 136.931

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.