MMsINC Database Search


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MMsINC code: MMs01244633

Type: Neutral
Formula: C₁₉H₃₀N₂O₅S

SMILES:

S(=O)(=O)(N1CCCCC1C(=O)N(CCOC)CCOC)c1ccc(cc1)C

InChI:

InChI=1/C19H30N2O5S/c1-16-7-9-17(10-8-16)27(23,24)21-11-5-4-6-18(21)19(22)20(12-14-25-2)13-15-26-3/h7-10,18H,4-6,11-15H2,1-3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3157 kcal/mol

Physical Properties
Molecular Weight: 398.524 g/mol	logS: -2.87837	SlogP: 1.65962	Reactive groups: 0

Topological Properties
Globularity: 0.297976	Sterimol/B1: 3.01913	Sterimol/B2: 5.02516	Sterimol/B3: 6.03874
Sterimol/B4: 7.86626	Sterimol/L: 14.8209

Surface and Volume Properties
Accessible surface: 642.473	Positive charged surface: 506.627	Negative charged surface: 135.846	Volume: 381.625
Hydrophobic surface: 602.687	Hydrophilic surface: 39.786

Pharmacophoric Properties
Hydrogen bond donors: 0	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.