MMsINC Database Search


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MMsINC code: MMs02931557

Type: Neutral
Formula: C₂₃H₂₀N₂O₂S

SMILES:

s1c2c(nc1-c1cccc(NC(=O)c3cc(OCC)ccc3)c1C)cccc2

InChI:

InChI=1/C23H20N2O2S/c1-3-27-17-9-6-8-16(14-17)22(26)24-19-12-7-10-18(15(19)2)23-25-20-11-4-5-13-21(20)28-23/h4-14H,3H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.264 kcal/mol

Physical Properties
Molecular Weight: 388.491 g/mol	logS: -7.2637	SlogP: 5.92272	Reactive groups: 0

Topological Properties
Globularity: 0.0165436	Sterimol/B1: 2.76408	Sterimol/B2: 3.52523	Sterimol/B3: 4.84545
Sterimol/B4: 5.6425	Sterimol/L: 22.4058

Surface and Volume Properties
Accessible surface: 672.231	Positive charged surface: 380.479	Negative charged surface: 291.752	Volume: 375
Hydrophobic surface: 596.653	Hydrophilic surface: 75.578

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.