MMsINC Database Search


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MMsINC code: MMs00112416

Type: Neutral
Formula: C₁₄H₁₅N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)N)CC(=O)N)c1cc2c(cc1)cccc2

InChI:

InChI=1/C14H15N3O4S/c15-13(18)8-17(9-14(16)19)22(20,21)12-6-5-10-3-1-2-4-11(10)7-12/h1-7H,8-9H2,(H2,15,18)(H2,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6494 kcal/mol

Physical Properties
Molecular Weight: 321.357 g/mol	logS: -3.73344	SlogP: -0.1989	Reactive groups: 0

Topological Properties
Globularity: 0.0961725	Sterimol/B1: 2.50522	Sterimol/B2: 4.19176	Sterimol/B3: 4.98895
Sterimol/B4: 5.78932	Sterimol/L: 15.0109

Surface and Volume Properties
Accessible surface: 515.506	Positive charged surface: 289.062	Negative charged surface: 218.429	Volume: 276.5
Hydrophobic surface: 274.798	Hydrophilic surface: 240.708

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.