MMsINC Database Search


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MMsINC code: MMs00994812

Type: Neutral
Formula: C₁₈H₂₀N₂O₂S₂

SMILES:

s1cccc1CNC(=O)C(N1Cc2c(cccc2)C1=O)CCSC

InChI:

InChI=1/C18H20N2O2S2/c1-23-10-8-16(17(21)19-11-14-6-4-9-24-14)20-12-13-5-2-3-7-15(13)18(20)22/h2-7,9,16H,8,10-12H2,1H3,(H,19,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9039 kcal/mol

Physical Properties
Molecular Weight: 360.502 g/mol	logS: -4.48821	SlogP: 3.6748	Reactive groups: 0

Topological Properties
Globularity: 0.0836707	Sterimol/B1: 2.42962	Sterimol/B2: 3.82716	Sterimol/B3: 3.97293
Sterimol/B4: 9.38716	Sterimol/L: 17.5682

Surface and Volume Properties
Accessible surface: 635.658	Positive charged surface: 344.929	Negative charged surface: 290.729	Volume: 339.25
Hydrophobic surface: 531.062	Hydrophilic surface: 104.596

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.