MMsINC Database Search


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MMsINC code: MMs00588537

Type: Neutral
Formula: C₁₅H₁₅N₃S₂

SMILES:

s1cccc1-c1nnc(SCCc2ccccc2)n1C

InChI:

InChI=1/C15H15N3S2/c1-18-14(13-8-5-10-19-13)16-17-15(18)20-11-9-12-6-3-2-4-7-12/h2-8,10H,9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.703 kcal/mol

Physical Properties
Molecular Weight: 301.438 g/mol	logS: -5.63811	SlogP: 4.23757	Reactive groups: 0

Topological Properties
Globularity: 0.0396241	Sterimol/B1: 2.13739	Sterimol/B2: 3.49477	Sterimol/B3: 3.84759
Sterimol/B4: 6.33365	Sterimol/L: 18.167

Surface and Volume Properties
Accessible surface: 547.277	Positive charged surface: 299.852	Negative charged surface: 247.425	Volume: 283.75
Hydrophobic surface: 475.605	Hydrophilic surface: 71.672

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.