MMsINC Database Search


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MMsINC code: MMs00179953

Type: Neutral
Formula: C₁₈H₁₃N₃O₂S₂

SMILES:

s1ccnc1NC(=O)c1ccc(cc1)CSc1oc2c(n1)cccc2

InChI:

InChI=1/C18H13N3O2S2/c22-16(21-17-19-9-10-24-17)13-7-5-12(6-8-13)11-25-18-20-14-3-1-2-4-15(14)23-18/h1-10H,11H2,(H,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7546 kcal/mol

Physical Properties
Molecular Weight: 367.453 g/mol	logS: -6.84729	SlogP: 5.0953	Reactive groups: 0

Topological Properties
Globularity: 0.0231739	Sterimol/B1: 3.02617	Sterimol/B2: 3.47185	Sterimol/B3: 4.25736
Sterimol/B4: 4.48594	Sterimol/L: 22.1496

Surface and Volume Properties
Accessible surface: 622.546	Positive charged surface: 327.042	Negative charged surface: 295.504	Volume: 323.125
Hydrophobic surface: 465.073	Hydrophilic surface: 157.473

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.