MMsINC Database Search


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MMsINC code: MMs01691345

Type: Neutral
Formula: C₁₈H₂₅N₃O₅S

SMILES:

S(=O)(=O)(N(C)c1ccc(cc1)C(=O)CN1C(=O)C(NC1=O)(CC(C)C)C)C

InChI:

InChI=1/C18H25N3O5S/c1-12(2)10-18(3)16(23)21(17(24)19-18)11-15(22)13-6-8-14(9-7-13)20(4)27(5,25)26/h6-9,12H,10-11H2,1-5H3,(H,19,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4026 kcal/mol

Physical Properties
Molecular Weight: 395.48 g/mol	logS: -3.93393	SlogP: 1.6217	Reactive groups: 0

Topological Properties
Globularity: 0.0433928	Sterimol/B1: 2.46058	Sterimol/B2: 3.65012	Sterimol/B3: 4.95795
Sterimol/B4: 5.37051	Sterimol/L: 18.8642

Surface and Volume Properties
Accessible surface: 641.534	Positive charged surface: 373.705	Negative charged surface: 267.829	Volume: 359.375
Hydrophobic surface: 414.592	Hydrophilic surface: 226.942

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.