MMsINC Database Search


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MMsINC code: MMs01887673

Type: Neutral
Formula: C₁₇H₁₅N₃O₂S₂

SMILES:

s1c2c(nc1SCC(=O)N\N=C(/C)\c1ccc(O)cc1)cccc2

InChI:

InChI=1/C17H15N3O2S2/c1-11(12-6-8-13(21)9-7-12)19-20-16(22)10-23-17-18-14-4-2-3-5-15(14)24-17/h2-9,21H,10H2,1H3,(H,20,22)/b19-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.398 kcal/mol

Physical Properties
Molecular Weight: 357.458 g/mol	logS: -5.81705	SlogP: 3.6344	Reactive groups: 0

Topological Properties
Globularity: 0.0167497	Sterimol/B1: 2.75071	Sterimol/B2: 2.77853	Sterimol/B3: 3.05165
Sterimol/B4: 8.14801	Sterimol/L: 18.0198

Surface and Volume Properties
Accessible surface: 609.372	Positive charged surface: 317.633	Negative charged surface: 291.738	Volume: 323.625
Hydrophobic surface: 427.168	Hydrophilic surface: 182.204

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.