MMsINC Database Search


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MMsINC code: MMs01870333

Type: Neutral
Formula: C₉H₁₁N₃O₂S

SMILES:

S1(=O)(=O)NC(c2ccc(cc2)C)C(N1)=N

InChI:

InChI=1/C9H11N3O2S/c1-6-2-4-7(5-3-6)8-9(10)12-15(13,14)11-8/h2-5,8,11H,1H3,(H2,10,12)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.64155 kcal/mol

Physical Properties
Molecular Weight: 225.272 g/mol	logS: -2.27491	SlogP: 0.54649	Reactive groups: 0

Topological Properties
Globularity: 0.113475	Sterimol/B1: 3.13735	Sterimol/B2: 3.64941	Sterimol/B3: 3.65842
Sterimol/B4: 4.24874	Sterimol/L: 12.5615

Surface and Volume Properties
Accessible surface: 400.466	Positive charged surface: 208.156	Negative charged surface: 192.311	Volume: 190.875
Hydrophobic surface: 212.385	Hydrophilic surface: 188.081

Pharmacophoric Properties
Hydrogen bond donors: 3	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.