MMsINC Database Search


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MMsINC code: MMs00498283

Type: Neutral
Formula: C₁₆H₁₆N₄S₂

SMILES:

S1c2c(nc(nc2N2CCCC2)C)N(c2ccccc2)C1=S

InChI:

InChI=1/C16H16N4S2/c1-11-17-14(19-9-5-6-10-19)13-15(18-11)20(16(21)22-13)12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.782 kcal/mol

Physical Properties
Molecular Weight: 328.464 g/mol	logS: -5.40469	SlogP: 3.91392	Reactive groups: 0

Topological Properties
Globularity: 0.0731826	Sterimol/B1: 2.01975	Sterimol/B2: 3.72698	Sterimol/B3: 3.81682
Sterimol/B4: 9.38861	Sterimol/L: 15.6755

Surface and Volume Properties
Accessible surface: 558.972	Positive charged surface: 335.633	Negative charged surface: 223.338	Volume: 300.75
Hydrophobic surface: 413.953	Hydrophilic surface: 145.019

Pharmacophoric Properties
Hydrogen bond donors: 0	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.