MMsINC Database Search


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MMsINC code: MMs00204354

Type: Neutral
Formula: C₁₈H₁₂N₄O₂S₂

SMILES:

s1cccc1C(=O)NC(=S)Nc1cc(ccc1)-c1oc2cccnc2n1

InChI:

InChI=1/C18H12N4O2S2/c23-16(14-7-3-9-26-14)22-18(25)20-12-5-1-4-11(10-12)17-21-15-13(24-17)6-2-8-19-15/h1-10H,(H2,20,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.525 kcal/mol

Physical Properties
Molecular Weight: 380.452 g/mol	logS: -8.39218	SlogP: 4.0781	Reactive groups: 0

Topological Properties
Globularity: 0.0138042	Sterimol/B1: 2.49741	Sterimol/B2: 3.30365	Sterimol/B3: 3.41416
Sterimol/B4: 9.67498	Sterimol/L: 19.1589

Surface and Volume Properties
Accessible surface: 619.767	Positive charged surface: 315.917	Negative charged surface: 303.85	Volume: 327.375
Hydrophobic surface: 448.66	Hydrophilic surface: 171.107

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.