MMsINC Database Search


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MMsINC code: MMs01443495

Type: Neutral
Formula: C₁₉H₂₇N₃O₆S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(OCC(=O)NC(=O)NC)=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C19H27N3O6S/c1-13(2)14-4-6-16(7-5-14)29(26,27)22-10-8-15(9-11-22)18(24)28-12-17(23)21-19(25)20-3/h4-7,13,15H,8-12H2,1-3H3,(H2,20,21,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0389 kcal/mol

Physical Properties
Molecular Weight: 425.506 g/mol	logS: -3.92093	SlogP: 1.2095	Reactive groups: 0

Topological Properties
Globularity: 0.069991	Sterimol/B1: 3.03558	Sterimol/B2: 4.11233	Sterimol/B3: 4.11262
Sterimol/B4: 8.87834	Sterimol/L: 19.8545

Surface and Volume Properties
Accessible surface: 703.349	Positive charged surface: 490.146	Negative charged surface: 213.204	Volume: 386.125
Hydrophobic surface: 462.12	Hydrophilic surface: 241.229

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.