MMsINC Database Search


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MMsINC code: MMs00679612

Type: Neutral
Formula: C₁₈H₁₅N₃O₂S₂

SMILES:

S1\C(=C/c2ccc(cc2)C)\C(=O)N(CC(=O)Nc2cccnc2)C1=S

InChI:

InChI=1/C18H15N3O2S2/c1-12-4-6-13(7-5-12)9-15-17(23)21(18(24)25-15)11-16(22)20-14-3-2-8-19-10-14/h2-10H,11H2,1H3,(H,20,22)/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.947 kcal/mol

Physical Properties
Molecular Weight: 369.469 g/mol	logS: -5.45016	SlogP: 3.22992	Reactive groups: 0

Topological Properties
Globularity: 0.0598999	Sterimol/B1: 3.53842	Sterimol/B2: 4.30854	Sterimol/B3: 4.65368
Sterimol/B4: 5.09175	Sterimol/L: 19.0748

Surface and Volume Properties
Accessible surface: 614.621	Positive charged surface: 335.592	Negative charged surface: 279.029	Volume: 329.875
Hydrophobic surface: 427.45	Hydrophilic surface: 187.171

Pharmacophoric Properties
Hydrogen bond donors: 1	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.