MMsINC Database Search


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MMsINC code: MMs02247474

Type: Neutral
Formula: C₁₃H₂₁N₃S

SMILES:

S=C(Nc1ccccc1)NN(CCCC)CC

InChI:

InChI=1/C13H21N3S/c1-3-5-11-16(4-2)15-13(17)14-12-9-7-6-8-10-12/h6-10H,3-5,11H2,1-2H3,(H2,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0353 kcal/mol

Physical Properties
Molecular Weight: 251.398 g/mol	logS: -3.60754	SlogP: 3.01	Reactive groups: 0

Topological Properties
Globularity: 0.105258	Sterimol/B1: 2.0772	Sterimol/B2: 3.21226	Sterimol/B3: 4.58445
Sterimol/B4: 9.28967	Sterimol/L: 12.9859

Surface and Volume Properties
Accessible surface: 508.19	Positive charged surface: 326.673	Negative charged surface: 181.517	Volume: 264.375
Hydrophobic surface: 395.832	Hydrophilic surface: 112.358

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.