MMsINC Database Search


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MMsINC code: MMs02129201

Type: Neutral
Formula: C₁₆H₂₁N₅S₂

SMILES:

s1c2c(ncnc2N2CCN(CC2)C(=S)NCC2CC2)c(c1)C

InChI:

InChI=1/C16H21N5S2/c1-11-9-23-14-13(11)18-10-19-15(14)20-4-6-21(7-5-20)16(22)17-8-12-2-3-12/h9-10,12H,2-8H2,1H3,(H,17,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.488 kcal/mol

Physical Properties
Molecular Weight: 347.511 g/mol	logS: -4.29504	SlogP: 2.40622	Reactive groups: 0

Topological Properties
Globularity: 0.0463853	Sterimol/B1: 2.93474	Sterimol/B2: 3.27287	Sterimol/B3: 3.98668
Sterimol/B4: 6.77832	Sterimol/L: 18.0538

Surface and Volume Properties
Accessible surface: 603.666	Positive charged surface: 406.476	Negative charged surface: 197.191	Volume: 328.5
Hydrophobic surface: 418.26	Hydrophilic surface: 185.406

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