MMsINC Database Search


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MMsINC code: MMs01434152

Type: Neutral
Formula: C₁₈H₂₄N₂O₃S

SMILES:

S(CCC(NC(=O)c1ccccc1C)C(=O)N1CCC(=O)CC1)C

InChI:

InChI=1/C18H24N2O3S/c1-13-5-3-4-6-15(13)17(22)19-16(9-12-24-2)18(23)20-10-7-14(21)8-11-20/h3-6,16H,7-12H2,1-2H3,(H,19,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.633 kcal/mol

Physical Properties
Molecular Weight: 348.467 g/mol	logS: -3.50919	SlogP: 2.03802	Reactive groups: 0

Topological Properties
Globularity: 0.142919	Sterimol/B1: 2.28519	Sterimol/B2: 4.85135	Sterimol/B3: 5.84675
Sterimol/B4: 7.30138	Sterimol/L: 15.5632

Surface and Volume Properties
Accessible surface: 615.441	Positive charged surface: 368.327	Negative charged surface: 247.114	Volume: 336.75
Hydrophobic surface: 489.514	Hydrophilic surface: 125.927

Pharmacophoric Properties
Hydrogen bond donors: 1	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.