MMsINC Database Search


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MMsINC code: MMs01057119

Type: Neutral
Formula: C₁₈H₂₄N₂O₃S

SMILES:

S1CCOC(C)=C1C(=O)Nc1ccc(cc1)CC(=O)NCCCC

InChI:

InChI=1/C18H24N2O3S/c1-3-4-9-19-16(21)12-14-5-7-15(8-6-14)20-18(22)17-13(2)23-10-11-24-17/h5-8H,3-4,9-12H2,1-2H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5298 kcal/mol

Physical Properties
Molecular Weight: 348.467 g/mol	logS: -4.64463	SlogP: 3.07877	Reactive groups: 0

Topological Properties
Globularity: 0.0297977	Sterimol/B1: 2.7417	Sterimol/B2: 4.01691	Sterimol/B3: 4.59637
Sterimol/B4: 4.72916	Sterimol/L: 22.2116

Surface and Volume Properties
Accessible surface: 654.712	Positive charged surface: 464.874	Negative charged surface: 189.838	Volume: 339
Hydrophobic surface: 521.053	Hydrophilic surface: 133.659

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.