MMsINC Database Search


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MMsINC code: MMs00405478

Type: Neutral
Formula: C₁₇H₂₁N₃O₄S

SMILES:

S(=O)(=O)(NC(C(=O)NCc1ncccc1)C)c1ccc(OCC)cc1

InChI:

InChI=1/C17H21N3O4S/c1-3-24-15-7-9-16(10-8-15)25(22,23)20-13(2)17(21)19-12-14-6-4-5-11-18-14/h4-11,13,20H,3,12H2,1-2H3,(H,19,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4727 kcal/mol

Physical Properties
Molecular Weight: 363.438 g/mol	logS: -2.76291	SlogP: 1.7299	Reactive groups: 0

Topological Properties
Globularity: 0.0812571	Sterimol/B1: 2.2319	Sterimol/B2: 3.6333	Sterimol/B3: 3.78769
Sterimol/B4: 9.90523	Sterimol/L: 16.8466

Surface and Volume Properties
Accessible surface: 643.632	Positive charged surface: 397.702	Negative charged surface: 245.93	Volume: 333.875
Hydrophobic surface: 464.159	Hydrophilic surface: 179.473

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.