MMsINC Database Search


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MMsINC code: MMs01057101

Type: Neutral
Formula: C₁₈H₂₄N₂O₃S

SMILES:

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

InChI:

InChI=1/C18H24N2O3S/c1-4-12(2)19-16(21)11-14-5-7-15(8-6-14)20-18(22)17-13(3)23-9-10-24-17/h5-8,12H,4,9-11H2,1-3H3,(H,19,21)(H,20,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5255 kcal/mol

Physical Properties
Molecular Weight: 348.467 g/mol	logS: -4.45662	SlogP: 3.07717	Reactive groups: 0

Topological Properties
Globularity: 0.0450044	Sterimol/B1: 2.50622	Sterimol/B2: 3.01279	Sterimol/B3: 4.87508
Sterimol/B4: 5.62272	Sterimol/L: 20.0853

Surface and Volume Properties
Accessible surface: 638.128	Positive charged surface: 437.54	Negative charged surface: 200.588	Volume: 340.625
Hydrophobic surface: 495.684	Hydrophilic surface: 142.444

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.