MMsINC Database Search


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MMsINC code: MMs01540239

Type: Neutral
Formula: C₁₈H₁₈N₂O₂S

SMILES:

S(C)c1ccc(cc1)CN1C(=O)C(NC1=O)(C)c1ccccc1

InChI:

InChI=1/C18H18N2O2S/c1-18(14-6-4-3-5-7-14)16(21)20(17(22)19-18)12-13-8-10-15(23-2)11-9-13/h3-11H,12H2,1-2H3,(H,19,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6931 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -4.9189	SlogP: 3.9536	Reactive groups: 0

Topological Properties
Globularity: 0.16105	Sterimol/B1: 2.86671	Sterimol/B2: 3.87691	Sterimol/B3: 5.02641
Sterimol/B4: 7.17205	Sterimol/L: 13.9369

Surface and Volume Properties
Accessible surface: 558.69	Positive charged surface: 307.438	Negative charged surface: 251.251	Volume: 310.75
Hydrophobic surface: 417.207	Hydrophilic surface: 141.483

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.