MMsINC Database Search


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MMsINC code: MMs01186551

Type: Neutral
Formula: C₁₇H₂₄N₂O₂S

SMILES:

S1CC(=O)N(C(C(=O)NCC(C)C)C)C1c1ccc(cc1)C

InChI:

InChI=1/C17H24N2O2S/c1-11(2)9-18-16(21)13(4)19-15(20)10-22-17(19)14-7-5-12(3)6-8-14/h5-8,11,13,17H,9-10H2,1-4H3,(H,18,21)/t13-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.884 kcal/mol

Physical Properties
Molecular Weight: 320.457 g/mol	logS: -4.15092	SlogP: 2.82522	Reactive groups: 0

Topological Properties
Globularity: 0.12559	Sterimol/B1: 2.03608	Sterimol/B2: 3.74775	Sterimol/B3: 3.93671
Sterimol/B4: 9.23027	Sterimol/L: 13.7736

Surface and Volume Properties
Accessible surface: 575.533	Positive charged surface: 367.47	Negative charged surface: 208.063	Volume: 318.375
Hydrophobic surface: 431.617	Hydrophilic surface: 143.916

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.