MMsINC Database Search


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MMsINC code: MMs00863412

Type: Neutral
Formula: C₁₇H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)NC(C(C)C)C(OC)=O

InChI:

InChI=1/C17H26N2O5S/c1-6-19(7-2)25(22,23)14-10-8-13(9-11-14)16(20)18-15(12(3)4)17(21)24-5/h8-12,15H,6-7H2,1-5H3,(H,18,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2698 kcal/mol

Physical Properties
Molecular Weight: 370.47 g/mol	logS: -3.23791	SlogP: 1.6445	Reactive groups: 0

Topological Properties
Globularity: 0.0736795	Sterimol/B1: 2.31479	Sterimol/B2: 3.17822	Sterimol/B3: 5.44966
Sterimol/B4: 6.29389	Sterimol/L: 18.384

Surface and Volume Properties
Accessible surface: 624.23	Positive charged surface: 407.467	Negative charged surface: 216.763	Volume: 348.125
Hydrophobic surface: 435.281	Hydrophilic surface: 188.949

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.