MMsINC Database Search


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MMsINC code: MMs00174820

Type: Neutral
Formula: C₁₇H₂₆N₂O₃S

SMILES:

S(=O)(=O)(NC(C)C)c1ccc(cc1)CCC(=O)N1CCCCC1

InChI:

InChI=1/C17H26N2O3S/c1-14(2)18-23(21,22)16-9-6-15(7-10-16)8-11-17(20)19-12-4-3-5-13-19/h6-7,9-10,14,18H,3-5,8,11-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.4837 kcal/mol

Physical Properties
Molecular Weight: 338.472 g/mol	logS: -2.61496	SlogP: 2.31837	Reactive groups: 0

Topological Properties
Globularity: 0.0413499	Sterimol/B1: 3.18763	Sterimol/B2: 3.54848	Sterimol/B3: 3.94433
Sterimol/B4: 5.33877	Sterimol/L: 18.5194

Surface and Volume Properties
Accessible surface: 599.15	Positive charged surface: 405.159	Negative charged surface: 193.992	Volume: 327.25
Hydrophobic surface: 451.513	Hydrophilic surface: 147.637

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.