MMsINC Database Search


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MMsINC code: MMs03213599

Type: Neutral
Formula: C₁₀H₁₄N₂O₄S

SMILES:

S(CCN)C=1CC2N(C(=O)C2CO)C=1C(O)=O

InChI:

InChI=1/C10H14N2O4S/c11-1-2-17-7-3-6-5(4-13)9(14)12(6)8(7)10(15)16/h5-6,13H,1-4,11H2,(H,15,16)/t5-,6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.984 kcal/mol

Physical Properties
Molecular Weight: 258.298 g/mol	logS: -0.70666	SlogP: -0.8025	Reactive groups: 0

Topological Properties
Globularity: 0.112338	Sterimol/B1: 2.56038	Sterimol/B2: 3.4152	Sterimol/B3: 5.05942
Sterimol/B4: 5.77794	Sterimol/L: 13.3764

Surface and Volume Properties
Accessible surface: 461.638	Positive charged surface: 293.065	Negative charged surface: 139.31	Volume: 221.375
Hydrophobic surface: 187.219	Hydrophilic surface: 274.419

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: no related molecules available.