MMsINC Database Search


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MMsINC code: MMs00473300

Type: Neutral
Formula: C₁₇H₂₅N₃O₄S

SMILES:

S(CCC(NC(=O)Nc1ccc(cc1)CN1CCOCC1)C(O)=O)C

InChI:

InChI=1/C17H25N3O4S/c1-25-11-6-15(16(21)22)19-17(23)18-14-4-2-13(3-5-14)12-20-7-9-24-10-8-20/h2-5,15H,6-12H2,1H3,(H,21,22)(H2,18,19,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6103 kcal/mol

Physical Properties
Molecular Weight: 367.47 g/mol	logS: -2.78061	SlogP: 2.113	Reactive groups: 0

Topological Properties
Globularity: 0.0448975	Sterimol/B1: 2.01577	Sterimol/B2: 3.37283	Sterimol/B3: 4.53372
Sterimol/B4: 8.96055	Sterimol/L: 19.6478

Surface and Volume Properties
Accessible surface: 660.117	Positive charged surface: 460.755	Negative charged surface: 199.362	Volume: 347.25
Hydrophobic surface: 463.244	Hydrophilic surface: 196.873

Pharmacophoric Properties
Hydrogen bond donors: 4	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.