MMsINC Database Search


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MMsINC code: MMs00191812

Type: Neutral
Formula: C₂₀H₁₈N₂O₄S₂

SMILES:

s1c2cc(OCC)ccc2nc1SC1CC(=O)N(C1=O)c1ccc(OC)cc1

InChI:

InChI=1/C20H18N2O4S2/c1-3-26-14-8-9-15-16(10-14)27-20(21-15)28-17-11-18(23)22(19(17)24)12-4-6-13(25-2)7-5-12/h4-10,17H,3,11H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3865 kcal/mol

Physical Properties
Molecular Weight: 414.506 g/mol	logS: -6.42961	SlogP: 4.1278	Reactive groups: 0

Topological Properties
Globularity: 0.0481436	Sterimol/B1: 3.26745	Sterimol/B2: 3.8974	Sterimol/B3: 4.20937
Sterimol/B4: 8.23226	Sterimol/L: 19.0179

Surface and Volume Properties
Accessible surface: 672.907	Positive charged surface: 399.494	Negative charged surface: 273.413	Volume: 364.125
Hydrophobic surface: 524.327	Hydrophilic surface: 148.58

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.