MMsINC Database Search


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MMsINC code: MMs02527920

Type: Neutral
Formula: C₁₈H₁₇N₃O₃S

SMILES:

S1CC(=O)N(c2cc(NC(=O)Nc3cc(ccc3)C(=O)C)ccc12)C

InChI:

InChI=1/C18H17N3O3S/c1-11(22)12-4-3-5-13(8-12)19-18(24)20-14-6-7-16-15(9-14)21(2)17(23)10-25-16/h3-9H,10H2,1-2H3,(H2,19,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8177 kcal/mol

Physical Properties
Molecular Weight: 355.418 g/mol	logS: -4.83066	SlogP: 3.6017	Reactive groups: 0

Topological Properties
Globularity: 0.0258563	Sterimol/B1: 2.83006	Sterimol/B2: 2.94876	Sterimol/B3: 3.47383
Sterimol/B4: 6.81009	Sterimol/L: 17.8138

Surface and Volume Properties
Accessible surface: 594.382	Positive charged surface: 361.429	Negative charged surface: 232.952	Volume: 320
Hydrophobic surface: 414.423	Hydrophilic surface: 179.959

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.