MMsINC Database Search


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MMsINC code: MMs00683567

Type: Neutral
Formula: C₁₈H₁₂N₄O₂S₂

SMILES:

s1cccc1C(=O)NC(=S)Nc1ccc(cc1)-c1oc2cccnc2n1

InChI:

InChI=1/C18H12N4O2S2/c23-16(14-4-2-10-26-14)22-18(25)20-12-7-5-11(6-8-12)17-21-15-13(24-17)3-1-9-19-15/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)=125.285 kcal/mol

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

Topological Properties
Globularity: 0.00840856	Sterimol/B1: 2.85755	Sterimol/B2: 3.07016	Sterimol/B3: 3.5038
Sterimol/B4: 4.48494	Sterimol/L: 21.7268

Surface and Volume Properties
Accessible surface: 611.011	Positive charged surface: 312.168	Negative charged surface: 298.843	Volume: 325.375
Hydrophobic surface: 436.305	Hydrophilic surface: 174.706

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.