MMsINC Database Search


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MMsINC code: MMs02202345

Type: Ionized
Formula: C₁₈H₁₉N₂O₇S-

SMILES:

S(=O)(=O)(N(CCO)CCO)c1cc(ccc1)C(=O)Nc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C18H20N2O7S/c21-9-7-20(8-10-22)28(26,27)16-6-2-3-13(12-16)17(23)19-15-5-1-4-14(11-15)18(24)25/h1-6,11-12,21-22H,7-10H2,(H,19,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0485 kcal/mol

Physical Properties
Molecular Weight: 407.423 g/mol	logS: -3.0932	SlogP: -0.7223	Reactive groups: 0

Topological Properties
Globularity: 0.0594523	Sterimol/B1: 3.99721	Sterimol/B2: 4.65186	Sterimol/B3: 4.68684
Sterimol/B4: 6.29335	Sterimol/L: 16.6962

Surface and Volume Properties
Accessible surface: 619.64	Positive charged surface: 325.149	Negative charged surface: 294.491	Volume: 353.25
Hydrophobic surface: 375.336	Hydrophilic surface: 244.304

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 2	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:

MMs02202344
NANOSIN-ZINC02864776