MMsINC Database Search


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MMsINC code: MMs00170288

Type: Neutral
Formula: C₁₇H₂₅N₃O₅S

SMILES:

S(=O)(=O)(NC(C)C)c1ccc(OCC(=O)N2CCC(CC2)C(=O)N)cc1

InChI:

InChI=1/C17H25N3O5S/c1-12(2)19-26(23,24)15-5-3-14(4-6-15)25-11-16(21)20-9-7-13(8-10-20)17(18)22/h3-6,12-13,19H,7-11H2,1-2H3,(H2,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4182 kcal/mol

Physical Properties
Molecular Weight: 383.469 g/mol	logS: -2.58166	SlogP: 0.476	Reactive groups: 0

Topological Properties
Globularity: 0.0496453	Sterimol/B1: 2.66023	Sterimol/B2: 3.52217	Sterimol/B3: 4.30609
Sterimol/B4: 7.45729	Sterimol/L: 17.4601

Surface and Volume Properties
Accessible surface: 642.76	Positive charged surface: 416.488	Negative charged surface: 226.272	Volume: 345.875
Hydrophobic surface: 384.673	Hydrophilic surface: 258.087

Pharmacophoric Properties
Hydrogen bond donors: 2	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.