MMsINC Database Search


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MMsINC code: MMs01294812

Type: Neutral
Formula: C₁₇H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N1CCCC1C(=O)NCCC(C)C)c1ccc(OC)cc1

InChI:

InChI=1/C17H26N2O4S/c1-13(2)10-11-18-17(20)16-5-4-12-19(16)24(21,22)15-8-6-14(23-3)7-9-15/h6-9,13,16H,4-5,10-12H2,1-3H3,(H,18,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2761 kcal/mol

Physical Properties
Molecular Weight: 354.471 g/mol	logS: -3.63319	SlogP: 2.0106	Reactive groups: 0

Topological Properties
Globularity: 0.0604696	Sterimol/B1: 2.42871	Sterimol/B2: 2.94685	Sterimol/B3: 4.99091
Sterimol/B4: 8.82028	Sterimol/L: 17.524

Surface and Volume Properties
Accessible surface: 626.389	Positive charged surface: 440.112	Negative charged surface: 186.277	Volume: 339
Hydrophobic surface: 503.192	Hydrophilic surface: 123.197

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.