MMsINC Database Search


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MMsINC code: MMs01721345

Type: Neutral
Formula: C₂₀H₃₁N₃O₅S

SMILES:

S(=O)(=O)(NC(CC(C)C)C(=O)N1CCN(CC1)C(OCC)=O)c1ccc(cc1)C

InChI:

InChI=1/C20H31N3O5S/c1-5-28-20(25)23-12-10-22(11-13-23)19(24)18(14-15(2)3)21-29(26,27)17-8-6-16(4)7-9-17/h6-9,15,18,21H,5,10-14H2,1-4H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7555 kcal/mol

Physical Properties
Molecular Weight: 425.55 g/mol	logS: -3.94223	SlogP: 1.98872	Reactive groups: 0

Topological Properties
Globularity: 0.164739	Sterimol/B1: 2.13147	Sterimol/B2: 5.54323	Sterimol/B3: 6.27565
Sterimol/B4: 9.05639	Sterimol/L: 16.3256

Surface and Volume Properties
Accessible surface: 695.785	Positive charged surface: 462.471	Negative charged surface: 233.314	Volume: 399.25
Hydrophobic surface: 516.75	Hydrophilic surface: 179.035

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.