MMsINC Database Search


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MMsINC code: MMs01972801

Type: Neutral
Formula: C₁₂H₁₃N₃O₂S

SMILES:

S=C1NC(C(C(=O)N)=C(N1)C)c1cc(O)ccc1

InChI:

InChI=1/C12H13N3O2S/c1-6-9(11(13)17)10(15-12(18)14-6)7-3-2-4-8(16)5-7/h2-5,10,16H,1H3,(H2,13,17)(H2,14,15,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.8827 kcal/mol

Physical Properties
Molecular Weight: 263.321 g/mol	logS: -3.24264	SlogP: 0.7658	Reactive groups: 0

Topological Properties
Globularity: 0.206914	Sterimol/B1: 3.53597	Sterimol/B2: 3.60653	Sterimol/B3: 4.14689
Sterimol/B4: 7.32918	Sterimol/L: 12.0236

Surface and Volume Properties
Accessible surface: 458.602	Positive charged surface: 247.19	Negative charged surface: 211.412	Volume: 234
Hydrophobic surface: 211.334	Hydrophilic surface: 247.268

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