MMsINC Database Search


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MMsINC code: MMs01653410

Type: Neutral
Formula: C₁₈H₁₉N₃O₃S

SMILES:

s1cccc1CN(C(=O)CN1C(=O)C(NC1=O)Cc1ccccc1)C

InChI:

InChI=1/C18H19N3O3S/c1-20(11-14-8-5-9-25-14)16(22)12-21-17(23)15(19-18(21)24)10-13-6-3-2-4-7-13/h2-9,15H,10-12H2,1H3,(H,19,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1267 kcal/mol

Physical Properties
Molecular Weight: 357.434 g/mol	logS: -3.50501	SlogP: 2.13597	Reactive groups: 0

Topological Properties
Globularity: 0.074106	Sterimol/B1: 2.74148	Sterimol/B2: 3.39909	Sterimol/B3: 4.42071
Sterimol/B4: 7.68886	Sterimol/L: 17.6027

Surface and Volume Properties
Accessible surface: 608.758	Positive charged surface: 351.799	Negative charged surface: 256.959	Volume: 331.625
Hydrophobic surface: 483.115	Hydrophilic surface: 125.643

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.