MMsINC Database Search


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MMsINC code: MMs00195475

Type: Neutral
Formula: C₁₈H₁₄N₂O₃S₂

SMILES:

s1c2c(nc1SC1CC(=O)N(C1=O)c1ccc(OC)cc1)cccc2

InChI:

InChI=1/C18H14N2O3S2/c1-23-12-8-6-11(7-9-12)20-16(21)10-15(17(20)22)25-18-19-13-4-2-3-5-14(13)24-18/h2-9,15H,10H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9178 kcal/mol

Physical Properties
Molecular Weight: 370.453 g/mol	logS: -6.05202	SlogP: 3.7291	Reactive groups: 0

Topological Properties
Globularity: 0.074474	Sterimol/B1: 2.24693	Sterimol/B2: 3.04902	Sterimol/B3: 4.67863
Sterimol/B4: 8.17354	Sterimol/L: 17.3946

Surface and Volume Properties
Accessible surface: 588.321	Positive charged surface: 327.976	Negative charged surface: 260.345	Volume: 323.125
Hydrophobic surface: 455.744	Hydrophilic surface: 132.577

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