MMsINC Database Search


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MMsINC code: MMs01368005

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S

SMILES:

S\1CC(=O)N(CC(=O)Nc2ccc(cc2)C(C)C)/C/1=C/C(OCC)=O

InChI:

InChI=1/C18H22N2O4S/c1-4-24-18(23)9-17-20(16(22)11-25-17)10-15(21)19-14-7-5-13(6-8-14)12(2)3/h5-9,12H,4,10-11H2,1-3H3,(H,19,21)/b17-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7876 kcal/mol

Physical Properties
Molecular Weight: 362.45 g/mol	logS: -5.66134	SlogP: 2.7284	Reactive groups: 0

Topological Properties
Globularity: 0.0758081	Sterimol/B1: 2.15947	Sterimol/B2: 3.83067	Sterimol/B3: 3.94757
Sterimol/B4: 10.6407	Sterimol/L: 16.8573

Surface and Volume Properties
Accessible surface: 645.351	Positive charged surface: 418.458	Negative charged surface: 226.893	Volume: 340.25
Hydrophobic surface: 431.794	Hydrophilic surface: 213.557

Pharmacophoric Properties
Hydrogen bond donors: 1	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.