MMsINC Database Search


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MMsINC code: MMs00983263

Type: Neutral
Formula: C₂₀H₁₄N₂O₃S₂

SMILES:

s1c-2c(cc1C(=O)Nc1sc3cc(OC)ccc3n1)COc1c-2cccc1

InChI:

InChI=1/C20H14N2O3S2/c1-24-12-6-7-14-16(9-12)27-20(21-14)22-19(23)17-8-11-10-25-15-5-3-2-4-13(15)18(11)26-17/h2-9H,10H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8647 kcal/mol

Physical Properties
Molecular Weight: 394.475 g/mol	logS: -7.06673	SlogP: 5.4445	Reactive groups: 0

Topological Properties
Globularity: 0.00301369	Sterimol/B1: 2.38921	Sterimol/B2: 2.6486	Sterimol/B3: 4.63508
Sterimol/B4: 4.65542	Sterimol/L: 22.164

Surface and Volume Properties
Accessible surface: 633.049	Positive charged surface: 354.292	Negative charged surface: 278.757	Volume: 342.625
Hydrophobic surface: 525.071	Hydrophilic surface: 107.978

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.