MMsINC Database Search


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MMsINC code: MMs01386526

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S

SMILES:

S(=O)(=O)(CC)c1cc2nc(oc2cc1)Nc1ccc(cc1)C(C)C

InChI:

InChI=1/C18H20N2O3S/c1-4-24(21,22)15-9-10-17-16(11-15)20-18(23-17)19-14-7-5-13(6-8-14)12(2)3/h5-12H,4H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8293 kcal/mol

Physical Properties
Molecular Weight: 344.435 g/mol	logS: -6.20921	SlogP: 4.4884	Reactive groups: 0

Topological Properties
Globularity: 0.0363769	Sterimol/B1: 2.64234	Sterimol/B2: 3.19417	Sterimol/B3: 4.49414
Sterimol/B4: 5.41741	Sterimol/L: 18.8162

Surface and Volume Properties
Accessible surface: 604.187	Positive charged surface: 360.045	Negative charged surface: 244.142	Volume: 320.625
Hydrophobic surface: 420.821	Hydrophilic surface: 183.366

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.