MMsINC Database Search


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MMsINC code: MMs02104862

Type: Neutral
Formula: C₁₇H₁₇N₃S₂

SMILES:

s1c2c(nc(SCc3ccccc3)nc2N2CCCC2)cc1

InChI:

InChI=1/C17H17N3S2/c1-2-6-13(7-3-1)12-22-17-18-14-8-11-21-15(14)16(19-17)20-9-4-5-10-20/h1-3,6-8,11H,4-5,9-10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4782 kcal/mol

Physical Properties
Molecular Weight: 327.476 g/mol	logS: -5.93906	SlogP: 4.8502	Reactive groups: 0

Topological Properties
Globularity: 0.0562254	Sterimol/B1: 3.57928	Sterimol/B2: 3.65487	Sterimol/B3: 3.93275
Sterimol/B4: 7.69217	Sterimol/L: 16.6151

Surface and Volume Properties
Accessible surface: 573.621	Positive charged surface: 345.926	Negative charged surface: 227.696	Volume: 305.75
Hydrophobic surface: 488.298	Hydrophilic surface: 85.323

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.