MMsINC Database Search


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MMsINC code: MMs01361836

Type: Neutral
Formula: C₁₈H₂₅N₃O₆S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)N1CCNC(=O)C1CC(OC)=O

InChI:

InChI=1/C18H25N3O6S/c1-4-20(5-2)28(25,26)14-8-6-13(7-9-14)18(24)21-11-10-19-17(23)15(21)12-16(22)27-3/h6-9,15H,4-5,10-12H2,1-3H3,(H,19,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.198 kcal/mol

Physical Properties
Molecular Weight: 411.479 g/mol	logS: -2.6045	SlogP: 0.2208	Reactive groups: 1

Topological Properties
Globularity: 0.0772529	Sterimol/B1: 2.28362	Sterimol/B2: 4.63675	Sterimol/B3: 6.37041
Sterimol/B4: 7.47855	Sterimol/L: 16.5465

Surface and Volume Properties
Accessible surface: 637.477	Positive charged surface: 431.841	Negative charged surface: 205.636	Volume: 367.875
Hydrophobic surface: 431.203	Hydrophilic surface: 206.274

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.