MMsINC Database Search


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MMsINC code: MMs01376042

Type: Neutral
Formula: C₁₇H₂₆N₂O₃S

SMILES:

S(=O)(=O)(NCCC(=O)NC1CCCCCC1)c1ccc(cc1)C

InChI:

InChI=1/C17H26N2O3S/c1-14-8-10-16(11-9-14)23(21,22)18-13-12-17(20)19-15-6-4-2-3-5-7-15/h8-11,15,18H,2-7,12-13H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0015 kcal/mol

Physical Properties
Molecular Weight: 338.472 g/mol	logS: -3.73763	SlogP: 2.50242	Reactive groups: 0

Topological Properties
Globularity: 0.0694343	Sterimol/B1: 2.31732	Sterimol/B2: 3.29803	Sterimol/B3: 4.64245
Sterimol/B4: 8.04673	Sterimol/L: 17.3393

Surface and Volume Properties
Accessible surface: 612.818	Positive charged surface: 398.714	Negative charged surface: 214.105	Volume: 326.875
Hydrophobic surface: 492.327	Hydrophilic surface: 120.491

Pharmacophoric Properties
Hydrogen bond donors: 2	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.