MMsINC Database Search


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MMsINC code: MMs00335733

Type: Neutral
Formula: C₁₇H₂₆N₂O₃S

SMILES:

S(=O)(=O)(NCCCC(=O)N1CCC(CC1)C)c1ccc(cc1)C

InChI:

InChI=1/C17H26N2O3S/c1-14-5-7-16(8-6-14)23(21,22)18-11-3-4-17(20)19-12-9-15(2)10-13-19/h5-8,15,18H,3-4,9-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.7032 kcal/mol

Physical Properties
Molecular Weight: 338.472 g/mol	logS: -3.11642	SlogP: 2.31202	Reactive groups: 0

Topological Properties
Globularity: 0.0511128	Sterimol/B1: 2.22759	Sterimol/B2: 3.12743	Sterimol/B3: 4.01179
Sterimol/B4: 8.19396	Sterimol/L: 17.6041

Surface and Volume Properties
Accessible surface: 621.737	Positive charged surface: 416.499	Negative charged surface: 205.238	Volume: 329
Hydrophobic surface: 488.053	Hydrophilic surface: 133.684

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.