MMsINC Database Search


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MMsINC code: MMs03204004

Type: Neutral
Formula: C₁₃H₁₂N₄O₂S

SMILES:

S(=O)=C1NC(=O)C2=Nc3cc(C)c(cc3N(C2=N1)C)C

InChI:

InChI=1/C13H12N4O2S/c1-6-4-8-9(5-7(6)2)17(3)11-10(14-8)12(18)16-13(15-11)20-19/h4-5H,1-3H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.044 kcal/mol

Physical Properties
Molecular Weight: 288.331 g/mol	logS: -4.51572	SlogP: 1.22913	Reactive groups: 0

Topological Properties
Globularity: 0.0137277	Sterimol/B1: 2.33772	Sterimol/B2: 2.51211	Sterimol/B3: 3.6051
Sterimol/B4: 5.87215	Sterimol/L: 14.5823

Surface and Volume Properties
Accessible surface: 476.669	Positive charged surface: 313.11	Negative charged surface: 163.559	Volume: 248
Hydrophobic surface: 273.882	Hydrophilic surface: 202.787

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.