MMsINC Database Search


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MMsINC code: MMs01628338

Type: Neutral
Formula: C₁₈H₁₈N₂O₃S₂

SMILES:

s1cccc1CNC(=O)C(N1C(=O)c2c(cccc2)C1=O)CCSC

InChI:

InChI=1/C18H18N2O3S2/c1-24-10-8-15(16(21)19-11-12-5-4-9-25-12)20-17(22)13-6-2-3-7-14(13)18(20)23/h2-7,9,15H,8,10-11H2,1H3,(H,19,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0194 kcal/mol

Physical Properties
Molecular Weight: 374.485 g/mol	logS: -4.87552	SlogP: 3.0486	Reactive groups: 0

Topological Properties
Globularity: 0.0819971	Sterimol/B1: 2.42974	Sterimol/B2: 3.77649	Sterimol/B3: 4.368
Sterimol/B4: 9.39122	Sterimol/L: 17.4697

Surface and Volume Properties
Accessible surface: 634.214	Positive charged surface: 319.446	Negative charged surface: 314.768	Volume: 339.875
Hydrophobic surface: 499.046	Hydrophilic surface: 135.168

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