MMsINC Database Search


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MMsINC code: MMs00318466

Type: Neutral
Formula: C₁₅H₂₀N₄S₂

SMILES:

s1c2c(nc1N1CCN(CC1)C(=S)NCCC)cccc2

InChI:

InChI=1/C15H20N4S2/c1-2-7-16-14(20)18-8-10-19(11-9-18)15-17-12-5-3-4-6-13(12)21-15/h3-6H,2,7-11H2,1H3,(H,16,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.248 kcal/mol

Physical Properties
Molecular Weight: 320.485 g/mol	logS: -4.63834	SlogP: 2.7028	Reactive groups: 0

Topological Properties
Globularity: 0.0492086	Sterimol/B1: 2.47415	Sterimol/B2: 2.76878	Sterimol/B3: 4.79165
Sterimol/B4: 6.31776	Sterimol/L: 18.3622

Surface and Volume Properties
Accessible surface: 571.998	Positive charged surface: 372.592	Negative charged surface: 199.406	Volume: 305.875
Hydrophobic surface: 442.803	Hydrophilic surface: 129.195

Pharmacophoric Properties
Hydrogen bond donors: 1	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.