MMsINC Database Search


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MMsINC code: MMs00074382

Type: Neutral
Formula: C₁₇H₂₃N₃S

SMILES:

S=C(NC1CCCCC1)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H23N3S/c21-17(20-14-6-2-1-3-7-14)18-11-10-13-12-19-16-9-5-4-8-15(13)16/h4-5,8-9,12,14,19H,1-3,6-7,10-11H2,(H2,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8917 kcal/mol

Physical Properties
Molecular Weight: 301.458 g/mol	logS: -4.41138	SlogP: 3.50717	Reactive groups: 1

Topological Properties
Globularity: 0.0470019	Sterimol/B1: 2.56373	Sterimol/B2: 3.59845	Sterimol/B3: 3.71357
Sterimol/B4: 6.80449	Sterimol/L: 17.8763

Surface and Volume Properties
Accessible surface: 579.488	Positive charged surface: 383.141	Negative charged surface: 191.628	Volume: 304.625
Hydrophobic surface: 446.271	Hydrophilic surface: 133.217

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.