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MMsINC code: MMs01387810

Type: Neutral
Formula: C₁₈H₂₁N₃O₅S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)CNC(=O)COc1ccccc1

InChI:

InChI=1/C18H21N3O5S/c19-27(24,25)16-8-6-14(7-9-16)10-11-20-17(22)12-21-18(23)13-26-15-4-2-1-3-5-15/h1-9H,10-13H2,(H,20,22)(H,21,23)(H2,19,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7195 kcal/mol

Physical Properties
Molecular Weight: 391.448 g/mol	logS: -3.83638	SlogP: 0.18787	Reactive groups: 0

Topological Properties
Globularity: 0.0171177	Sterimol/B1: 3.22654	Sterimol/B2: 3.61399	Sterimol/B3: 3.63279
Sterimol/B4: 5.29757	Sterimol/L: 24.2222

Surface and Volume Properties
Accessible surface: 695.778	Positive charged surface: 405.178	Negative charged surface: 290.599	Volume: 350.875
Hydrophobic surface: 449.322	Hydrophilic surface: 246.456

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01387811
ENAMINE-ZINC03348316