MMsINC Database Search


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MMsINC code: MMs00282457

Type: Neutral
Formula: C₁₀H₁₃N₃O₃S

SMILES:

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

InChI:

InChI=1/C10H13N3O3S/c1-2-16-8-5-3-7(4-6-8)9-10(11)13-17(14,15)12-9/h3-6,9,12H,2H2,1H3,(H2,11,13)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.63314 kcal/mol

Physical Properties
Molecular Weight: 255.298 g/mol	logS: -2.17858	SlogP: 0.63677	Reactive groups: 0

Topological Properties
Globularity: 0.0760147	Sterimol/B1: 3.42883	Sterimol/B2: 3.69312	Sterimol/B3: 4.09129
Sterimol/B4: 4.60613	Sterimol/L: 14.2781

Surface and Volume Properties
Accessible surface: 446.246	Positive charged surface: 256.478	Negative charged surface: 189.769	Volume: 217.75
Hydrophobic surface: 227.365	Hydrophilic surface: 218.881

Pharmacophoric Properties
Hydrogen bond donors: 3	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.