MMsINC Database Search


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MMsINC code: MMs01369081

Type: Ionized
Formula: C₂₀H₁₆NO₄S-

SMILES:

S(=O)(=O)(N1Cc2c(CC1C(=O)[O-])cccc2)c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H17NO4S/c22-20(23)19-12-16-7-3-4-8-17(16)13-21(19)26(24,25)18-10-9-14-5-1-2-6-15(14)11-18/h1-11,19H,12-13H2,(H,22,23)/p-1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0445 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -5.38438	SlogP: 1.97167	Reactive groups: 0

Topological Properties
Globularity: 0.294021	Sterimol/B1: 4.04423	Sterimol/B2: 4.86325	Sterimol/B3: 5.23126
Sterimol/B4: 6.89828	Sterimol/L: 12.6105

Surface and Volume Properties
Accessible surface: 539.506	Positive charged surface: 269.46	Negative charged surface: 263.889	Volume: 328.375
Hydrophobic surface: 408.109	Hydrophilic surface: 131.397

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs01369080
ENAMINE-ZINC03319149