MMsINC Database Search


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MMsINC code: MMs02468186

Type: Neutral
Formula: C₁₃H₁₉N₃O₅S

SMILES:

S1CCN(CC1)C1=NC(=O)N(C=C1)C1OC(CO)C(O)C1O

InChI:

InChI=1/C13H19N3O5S/c17-7-8-10(18)11(19)12(21-8)16-2-1-9(14-13(16)20)15-3-5-22-6-4-15/h1-2,8,10-12,17-19H,3-7H2/t8-,10+,11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.001 kcal/mol

Physical Properties
Molecular Weight: 329.377 g/mol	logS: -1.00115	SlogP: -1.178	Reactive groups: 0

Topological Properties
Globularity: 0.0619318	Sterimol/B1: 3.40552	Sterimol/B2: 3.48893	Sterimol/B3: 4.005
Sterimol/B4: 5.43106	Sterimol/L: 14.984

Surface and Volume Properties
Accessible surface: 519.039	Positive charged surface: 375.339	Negative charged surface: 143.7	Volume: 280.625
Hydrophobic surface: 271.322	Hydrophilic surface: 247.717

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.