MMsINC Database Search


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MMsINC code: MMs01987049

Type: Neutral
Formula: C₁₇H₂₈N₂O₂S

SMILES:

S(=O)(=O)(NCCCC)c1ccc(N2CC(CC(C2)C)C)cc1

InChI:

InChI=1/C17H28N2O2S/c1-4-5-10-18-22(20,21)17-8-6-16(7-9-17)19-12-14(2)11-15(3)13-19/h6-9,14-15,18H,4-5,10-13H2,1-3H3/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.281 kcal/mol

Physical Properties
Molecular Weight: 324.489 g/mol	logS: -3.35216	SlogP: 3.2473	Reactive groups: 0

Topological Properties
Globularity: 0.0542991	Sterimol/B1: 2.56877	Sterimol/B2: 2.8443	Sterimol/B3: 4.51146
Sterimol/B4: 7.61378	Sterimol/L: 17.8629

Surface and Volume Properties
Accessible surface: 604.336	Positive charged surface: 413.576	Negative charged surface: 190.76	Volume: 324
Hydrophobic surface: 453.169	Hydrophilic surface: 151.167

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.