MMsINC Database Search


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MMsINC code: MMs01837655

Type: Ionized
Formula: C₁₂H₁₄N₃O₄S-

SMILES:

S(=O)(=O)(Nc1c2cc(ccc2[nH]c1C(=O)[O-])C)N(C)C

InChI:

InChI=1/C12H15N3O4S/c1-7-4-5-9-8(6-7)10(11(13-9)12(16)17)14-20(18,19)15(2)3/h4-6,13-14H,1-3H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-33.2264 kcal/mol

Physical Properties
Molecular Weight: 296.327 g/mol	logS: -2.14232	SlogP: 0.05812	Reactive groups: 0

Topological Properties
Globularity: 0.157906	Sterimol/B1: 2.81976	Sterimol/B2: 3.41793	Sterimol/B3: 4.30043
Sterimol/B4: 7.10473	Sterimol/L: 12.3698

Surface and Volume Properties
Accessible surface: 462.008	Positive charged surface: 264.022	Negative charged surface: 195.203	Volume: 254.5
Hydrophobic surface: 294.196	Hydrophilic surface: 167.812

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs01837654
IBS-ZINC02342128