MMsINC Database Search


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MMsINC code: MMs01813380

Type: Neutral
Formula: C₁₇H₂₈N₂O₃S

SMILES:

S(=O)(=O)(NC(CC(C)C)C(=O)NCCCC)c1ccc(cc1)C

InChI:

InChI=1/C17H28N2O3S/c1-5-6-11-18-17(20)16(12-13(2)3)19-23(21,22)15-9-7-14(4)8-10-15/h7-10,13,16,19H,5-6,11-12H2,1-4H3,(H,18,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6467 kcal/mol

Physical Properties
Molecular Weight: 340.488 g/mol	logS: -4.47297	SlogP: 2.60432	Reactive groups: 0

Topological Properties
Globularity: 0.125555	Sterimol/B1: 2.31331	Sterimol/B2: 3.39288	Sterimol/B3: 3.69978
Sterimol/B4: 10.851	Sterimol/L: 14.0329

Surface and Volume Properties
Accessible surface: 614.525	Positive charged surface: 410.236	Negative charged surface: 204.289	Volume: 341.875
Hydrophobic surface: 464.009	Hydrophilic surface: 150.516

Pharmacophoric Properties
Hydrogen bond donors: 2	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.