MMsINC Database Search


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MMsINC code: MMs01448739

Type: Ionized
Formula: C₁₉H₂₀N₃O₆S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)COC(=O)CNC(=O)c1ccccc1

InChI:

InChI=1/C19H21N3O6S/c20-29(26,27)16-8-6-14(7-9-16)10-11-21-17(23)13-28-18(24)12-22-19(25)15-4-2-1-3-5-15/h1-9H,10-13H2,(H4,20,21,22,23,25,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6473 kcal/mol

Physical Properties
Molecular Weight: 418.45 g/mol	logS: -4.19212	SlogP: 0.29007	Reactive groups: 1

Topological Properties
Globularity: 0.0156107	Sterimol/B1: 3.30084	Sterimol/B2: 3.35509	Sterimol/B3: 3.93621
Sterimol/B4: 4.95536	Sterimol/L: 25.5584

Surface and Volume Properties
Accessible surface: 731.525	Positive charged surface: 390.482	Negative charged surface: 341.043	Volume: 369
Hydrophobic surface: 475.213	Hydrophilic surface: 256.312

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:

MMs01448738
ENAMINE-ZINC03448264