MMsINC Database Search


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MMsINC code: MMs03782811

Type: Neutral
Formula: C₉H₁₃N₃O₄S

SMILES:

S1CC(OC1(CO)CO)N1C=CC(=NC1=O)N

InChI:

InChI=1/C9H13N3O4S/c10-6-1-2-12(8(15)11-6)7-3-17-9(4-13,5-14)16-7/h1-2,7,13-14H,3-5H2,(H2,10,11,15)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3181 kcal/mol

Physical Properties
Molecular Weight: 259.286 g/mol	logS: -1.32279	SlogP: -0.9367	Reactive groups: 0

Topological Properties
Globularity: 0.0903158	Sterimol/B1: 2.81817	Sterimol/B2: 2.93248	Sterimol/B3: 4.43025
Sterimol/B4: 4.67801	Sterimol/L: 13.3994

Surface and Volume Properties
Accessible surface: 439.103	Positive charged surface: 303.257	Negative charged surface: 135.846	Volume: 215.75
Hydrophobic surface: 191.295	Hydrophilic surface: 247.808

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.