MMsINC Database Search


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MMsINC code: MMs01716750

Type: Neutral
Formula: C₁₉H₁₈N₂O₄S

SMILES:

s1c2c(cc1)C1(NC(=O)N(Cc3ccc(cc3)C(OC)=O)C1=O)CCC2

InChI:

InChI=1/C19H18N2O4S/c1-25-16(22)13-6-4-12(5-7-13)11-21-17(23)19(20-18(21)24)9-2-3-15-14(19)8-10-26-15/h4-8,10H,2-3,9,11H2,1H3,(H,20,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2016 kcal/mol

Physical Properties
Molecular Weight: 370.429 g/mol	logS: -4.3461	SlogP: 3.39617	Reactive groups: 0

Topological Properties
Globularity: 0.110992	Sterimol/B1: 3.32195	Sterimol/B2: 3.97441	Sterimol/B3: 4.10835
Sterimol/B4: 6.86444	Sterimol/L: 15.953

Surface and Volume Properties
Accessible surface: 586.672	Positive charged surface: 364.934	Negative charged surface: 221.738	Volume: 331.5
Hydrophobic surface: 461.503	Hydrophilic surface: 125.169

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.