MMsINC Database Search


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MMsINC code: MMs03080153

Type: Neutral
Formula: C₉H₁₂N₂O₄S

SMILES:

S=C1NC(=O)N(C=C1)C1OC(CO)C(O)C1

InChI:

InChI=1/C9H12N2O4S/c12-4-6-5(13)3-8(15-6)11-2-1-7(16)10-9(11)14/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,16)/t5-,6+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9323 kcal/mol

Physical Properties
Molecular Weight: 244.271 g/mol	logS: -1.52924	SlogP: -0.6791	Reactive groups: 0

Topological Properties
Globularity: 0.16415	Sterimol/B1: 2.74575	Sterimol/B2: 3.95589	Sterimol/B3: 4.20722
Sterimol/B4: 4.2882	Sterimol/L: 13.2616

Surface and Volume Properties
Accessible surface: 426.444	Positive charged surface: 254.456	Negative charged surface: 171.988	Volume: 203.625
Hydrophobic surface: 187.237	Hydrophilic surface: 239.207

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.