MMsINC Database Search


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MMsINC code: MMs00803466

Type: Neutral
Formula: C₁₉H₁₇N₃O₂S₂

SMILES:

s1c2c(CCC2)c(C(=O)NCc2cccnc2)c1NC(=O)c1sccc1

InChI:

InChI=1/C19H17N3O2S2/c23-17(15-7-3-9-25-15)22-19-16(13-5-1-6-14(13)26-19)18(24)21-11-12-4-2-8-20-10-12/h2-4,7-10H,1,5-6,11H2,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0498 kcal/mol

Physical Properties
Molecular Weight: 383.496 g/mol	logS: -4.35603	SlogP: 4.14194	Reactive groups: 0

Topological Properties
Globularity: 0.0868985	Sterimol/B1: 2.70205	Sterimol/B2: 3.16593	Sterimol/B3: 5.12667
Sterimol/B4: 10.8402	Sterimol/L: 15.5354

Surface and Volume Properties
Accessible surface: 634.708	Positive charged surface: 377.144	Negative charged surface: 257.565	Volume: 343.5
Hydrophobic surface: 541.902	Hydrophilic surface: 92.806

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.