MMsINC Database Search


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MMsINC code: MMs00645534

Type: Neutral
Formula: C₁₈H₁₃N₃OS₂

SMILES:

S1c2c(N(c3c1cccc3)C(Sc1nc(ccn1)C)=O)cccc2

InChI:

InChI=1/C18H13N3OS2/c1-12-10-11-19-17(20-12)24-18(22)21-13-6-2-4-8-15(13)23-16-9-5-3-7-14(16)21/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.775 kcal/mol

Physical Properties
Molecular Weight: 351.454 g/mol	logS: -6.59858	SlogP: 5.30002	Reactive groups: 0

Topological Properties
Globularity: 0.0210139	Sterimol/B1: 2.90069	Sterimol/B2: 3.1294	Sterimol/B3: 5.90532
Sterimol/B4: 6.49927	Sterimol/L: 15.4186

Surface and Volume Properties
Accessible surface: 557.096	Positive charged surface: 314.891	Negative charged surface: 242.205	Volume: 308.5
Hydrophobic surface: 461.184	Hydrophilic surface: 95.912

Pharmacophoric Properties
Hydrogen bond donors: 0	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.