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MMsINC code: MMs01387811

Type: Ionized
Formula: C₁₈H₂₀N₃O₅S-

SMILES:

S(=O)([O-])(=[NH])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,(H4,19,20,21,22,23,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6057 kcal/mol

Physical Properties
Molecular Weight: 390.44 g/mol	logS: -3.86077	SlogP: 0.51207	Reactive groups: 0

Topological Properties
Globularity: 0.0180914	Sterimol/B1: 3.303	Sterimol/B2: 3.61773	Sterimol/B3: 3.69801
Sterimol/B4: 5.38223	Sterimol/L: 24.3733

Surface and Volume Properties
Accessible surface: 695.748	Positive charged surface: 375.945	Negative charged surface: 319.803	Volume: 351.875
Hydrophobic surface: 470.291	Hydrophilic surface: 225.457

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 3	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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Parent related molecule:

MMs01387810
ENAMINE-ZINC03348316