MMsINC Database Search


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MMsINC code: MMs02068133

Type: Neutral
Formula: C₁₇H₂₈N₂O₃S

SMILES:

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

InChI:

InChI=1/C17H28N2O3S/c1-14(2)12-19(13-15(3)4)23(21,22)11-10-18-17(20)16-8-6-5-7-9-16/h5-9,14-15H,10-13H2,1-4H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6644 kcal/mol

Physical Properties
Molecular Weight: 340.488 g/mol	logS: -2.87655	SlogP: 2.3602	Reactive groups: 0

Topological Properties
Globularity: 0.0765993	Sterimol/B1: 3.29289	Sterimol/B2: 3.64283	Sterimol/B3: 4.70265
Sterimol/B4: 7.1017	Sterimol/L: 17.6941

Surface and Volume Properties
Accessible surface: 618.034	Positive charged surface: 379.567	Negative charged surface: 238.467	Volume: 340.375
Hydrophobic surface: 451.028	Hydrophilic surface: 167.006

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.