MMsINC Database Search


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MMsINC code: MMs02068137

Type: Neutral
Formula: C₁₇H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N(CC)C1CCCCC1)CCNC(=O)c1ccccc1

InChI:

InChI=1/C17H26N2O3S/c1-2-19(16-11-7-4-8-12-16)23(21,22)14-13-18-17(20)15-9-5-3-6-10-15/h3,5-6,9-10,16H,2,4,7-8,11-14H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4497 kcal/mol

Physical Properties
Molecular Weight: 338.472 g/mol	logS: -3.2134	SlogP: 2.4008	Reactive groups: 0

Topological Properties
Globularity: 0.0601927	Sterimol/B1: 2.24302	Sterimol/B2: 2.43193	Sterimol/B3: 5.06103
Sterimol/B4: 7.51995	Sterimol/L: 17.9073

Surface and Volume Properties
Accessible surface: 596.221	Positive charged surface: 383.409	Negative charged surface: 212.812	Volume: 328.625
Hydrophobic surface: 483.29	Hydrophilic surface: 112.931

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.