MMsINC Database Search


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MMsINC code: MMs02155919

Type: Neutral
Formula: C₁₈H₁₆N₂O₄S

SMILES:

S(C1CC(=O)N(C1=O)c1ccccc1C(OC)=O)c1ccccc1N

InChI:

InChI=1/C18H16N2O4S/c1-24-18(23)11-6-2-4-8-13(11)20-16(21)10-15(17(20)22)25-14-9-5-3-7-12(14)19/h2-9,15H,10,19H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.012 kcal/mol

Physical Properties
Molecular Weight: 356.402 g/mol	logS: -4.8174	SlogP: 2.4796	Reactive groups: 0

Topological Properties
Globularity: 0.222963	Sterimol/B1: 2.34809	Sterimol/B2: 3.82679	Sterimol/B3: 5.3713
Sterimol/B4: 8.43654	Sterimol/L: 14.2185

Surface and Volume Properties
Accessible surface: 574.11	Positive charged surface: 361.508	Negative charged surface: 212.602	Volume: 318.25
Hydrophobic surface: 433.133	Hydrophilic surface: 140.977

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.