MMsINC Database Search


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MMsINC code: MMs02199957

Type: Neutral
Formula: C₁₀H₁₃N₃O₄S

SMILES:

S(=O)(=O)(NCC(=O)NNC(=O)C)c1ccccc1

InChI:

InChI=1/C10H13N3O4S/c1-8(14)12-13-10(15)7-11-18(16,17)9-5-3-2-4-6-9/h2-6,11H,7H2,1H3,(H,12,14)(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9779 kcal/mol

Physical Properties
Molecular Weight: 271.297 g/mol	logS: -1.68728	SlogP: -0.8678	Reactive groups: 0

Topological Properties
Globularity: 0.0637657	Sterimol/B1: 3.26136	Sterimol/B2: 3.62922	Sterimol/B3: 4.50574
Sterimol/B4: 5.36195	Sterimol/L: 15.0651

Surface and Volume Properties
Accessible surface: 488.024	Positive charged surface: 258.639	Negative charged surface: 229.385	Volume: 231.75
Hydrophobic surface: 285.133	Hydrophilic surface: 202.891

Pharmacophoric Properties
Hydrogen bond donors: 3	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.