MMsINC Database Search


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MMsINC code: MMs03548012

Type: Neutral
Formula: C₉H₁₃N₃O₃S

SMILES:

S1C(CO)C(O)CC1N1C=CC(=NC1=O)N

InChI:

InChI=1/C9H13N3O3S/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6117 kcal/mol

Physical Properties
Molecular Weight: 243.287 g/mol	logS: -1.32596	SlogP: -0.5223	Reactive groups: 0

Topological Properties
Globularity: 0.0969844	Sterimol/B1: 2.64087	Sterimol/B2: 3.01417	Sterimol/B3: 3.88123
Sterimol/B4: 4.73485	Sterimol/L: 13.3726

Surface and Volume Properties
Accessible surface: 424.476	Positive charged surface: 285.591	Negative charged surface: 138.886	Volume: 205.75
Hydrophobic surface: 182.991	Hydrophilic surface: 241.485

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.