MMsINC Database Search


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MMsINC code: MMs01604999

Type: Neutral
Formula: C₁₇H₁₈N₄O₂S₃

SMILES:

S1CC(=O)N(CCNC(=O)CSc2ncc(n2C)-c2ccccc2)C1=S

InChI:

InChI=1/C17H18N4O2S3/c1-20-13(12-5-3-2-4-6-12)9-19-16(20)25-10-14(22)18-7-8-21-15(23)11-26-17(21)24/h2-6,9H,7-8,10-11H2,1H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7175 kcal/mol

Physical Properties
Molecular Weight: 406.555 g/mol	logS: -6.97785	SlogP: 2.5149	Reactive groups: 0

Topological Properties
Globularity: 0.0183285	Sterimol/B1: 2.01777	Sterimol/B2: 4.24442	Sterimol/B3: 4.65361
Sterimol/B4: 6.01437	Sterimol/L: 22.206

Surface and Volume Properties
Accessible surface: 665.361	Positive charged surface: 377.995	Negative charged surface: 287.366	Volume: 357.75
Hydrophobic surface: 408.675	Hydrophilic surface: 256.686

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.