MMsINC Database Search


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MMsINC code: MMs02784521

Type: Neutral
Formula: C₂₁H₁₈N₂O₄S

SMILES:

S1\C(=C\c2ccc(OC)cc2)\C(=O)N(CCCc2oc3c(n2)cccc3)C1=O

InChI:

InChI=1/C21H18N2O4S/c1-26-15-10-8-14(9-11-15)13-18-20(24)23(21(25)28-18)12-4-7-19-22-16-5-2-3-6-17(16)27-19/h2-3,5-6,8-11,13H,4,7,12H2,1H3/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7285 kcal/mol

Physical Properties
Molecular Weight: 394.451 g/mol	logS: -5.52802	SlogP: 4.50547	Reactive groups: 0

Topological Properties
Globularity: 0.0573021	Sterimol/B1: 2.43629	Sterimol/B2: 3.32177	Sterimol/B3: 4.33144
Sterimol/B4: 10.691	Sterimol/L: 17.7642

Surface and Volume Properties
Accessible surface: 665.532	Positive charged surface: 396.698	Negative charged surface: 268.834	Volume: 358.125
Hydrophobic surface: 506.697	Hydrophilic surface: 158.835

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.