MMsINC Database Search


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MMsINC code: MMs02769886

Type: Neutral
Formula: C₁₄H₂₁N₃S

SMILES:

S=C(NCc1ccccc1)NN1CCCCCC1

InChI:

InChI=1/C14H21N3S/c18-14(15-12-13-8-4-3-5-9-13)16-17-10-6-1-2-7-11-17/h3-5,8-9H,1-2,6-7,10-12H2,(H2,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.616 kcal/mol

Physical Properties
Molecular Weight: 263.409 g/mol	logS: -3.13609	SlogP: 2.7081	Reactive groups: 0

Topological Properties
Globularity: 0.19859	Sterimol/B1: 2.70375	Sterimol/B2: 3.89381	Sterimol/B3: 3.95872
Sterimol/B4: 8.17646	Sterimol/L: 12.1546

Surface and Volume Properties
Accessible surface: 513.17	Positive charged surface: 331.809	Negative charged surface: 181.361	Volume: 270.875
Hydrophobic surface: 422.778	Hydrophilic surface: 90.392

Pharmacophoric Properties
Hydrogen bond donors: 2	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.