MMsINC Database Search


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MMsINC code: MMs00112417

Type: Neutral
Formula: C₁₁H₁₅N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)N)CC(=O)N)c1ccc(cc1)C

InChI:

InChI=1/C11H15N3O4S/c1-8-2-4-9(5-3-8)19(17,18)14(6-10(12)15)7-11(13)16/h2-5H,6-7H2,1H3,(H2,12,15)(H2,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0134 kcal/mol

Physical Properties
Molecular Weight: 285.324 g/mol	logS: -2.32948	SlogP: -1.04368	Reactive groups: 0

Topological Properties
Globularity: 0.123458	Sterimol/B1: 2.35983	Sterimol/B2: 3.45095	Sterimol/B3: 5.11419
Sterimol/B4: 5.95887	Sterimol/L: 13.7435

Surface and Volume Properties
Accessible surface: 478.011	Positive charged surface: 290.238	Negative charged surface: 187.773	Volume: 245.625
Hydrophobic surface: 234.426	Hydrophilic surface: 243.585

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.