MMsINC Database Search


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MMsINC code: MMs03263727

Type: Neutral
Formula: C₁₄H₁₄N₄O₂S

SMILES:

S(=O)(C)c1cc(OC)c(cc1)-c1[nH]c2ncc(N)cc2n1

InChI:

InChI=1/C14H14N4O2S/c1-20-12-6-9(21(2)19)3-4-10(12)13-17-11-5-8(15)7-16-14(11)18-13/h3-7H,15H2,1-2H3,(H,16,17,18)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5157 kcal/mol

Physical Properties
Molecular Weight: 302.358 g/mol	logS: -4.53059	SlogP: 1.9531	Reactive groups: 0

Topological Properties
Globularity: 0.0243422	Sterimol/B1: 2.32969	Sterimol/B2: 2.72359	Sterimol/B3: 3.37269
Sterimol/B4: 7.23102	Sterimol/L: 16.9228

Surface and Volume Properties
Accessible surface: 529.465	Positive charged surface: 382.327	Negative charged surface: 147.137	Volume: 268.875
Hydrophobic surface: 364.324	Hydrophilic surface: 165.141

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.