MMsINC Database Search


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MMsINC code: MMs03221677

Type: Neutral
Formula: C₈H₁₀N₂O₄S

SMILES:

S1C2N(C(=O)C2N)C(C(O)=O)=C(C1)CO

InChI:

InChI=1/C8H10N2O4S/c9-4-6(12)10-5(8(13)14)3(1-11)2-15-7(4)10/h4,7,11H,1-2,9H2,(H,13,14)/t4-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5232 kcal/mol

Physical Properties
Molecular Weight: 230.244 g/mol	logS: -0.89303	SlogP: -1.4402	Reactive groups: 0

Topological Properties
Globularity: 0.0497731	Sterimol/B1: 2.36224	Sterimol/B2: 2.86102	Sterimol/B3: 2.88877
Sterimol/B4: 6.57563	Sterimol/L: 11.8639

Surface and Volume Properties
Accessible surface: 390.107	Positive charged surface: 229.897	Negative charged surface: 126.217	Volume: 185.125
Hydrophobic surface: 99.6147	Hydrophilic surface: 290.4923

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03221678
PUBCHEM-ZINC05187736