MMsINC Database Search


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MMsINC code: MMs03560762

Type: Neutral
Formula: C₁₇H₂₆N₂O₃S

SMILES:

S(CC(NC(=O)C)C(=O)NCCO)c1ccc(cc1)CCCC

InChI:

InChI=1/C17H26N2O3S/c1-3-4-5-14-6-8-15(9-7-14)23-12-16(19-13(2)21)17(22)18-10-11-20/h6-9,16,20H,3-5,10-12H2,1-2H3,(H,18,22)(H,19,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6934 kcal/mol

Physical Properties
Molecular Weight: 338.472 g/mol	logS: -4.57582	SlogP: 1.73447	Reactive groups: 0

Topological Properties
Globularity: 0.0493569	Sterimol/B1: 3.40931	Sterimol/B2: 3.72878	Sterimol/B3: 4.23741
Sterimol/B4: 8.08219	Sterimol/L: 17.4667

Surface and Volume Properties
Accessible surface: 659.057	Positive charged surface: 456.173	Negative charged surface: 202.884	Volume: 338.625
Hydrophobic surface: 486.142	Hydrophilic surface: 172.915

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.