MMsINC Database Search


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MMsINC code: MMs02621000

Type: Neutral
Formula: C₁₉H₂₀N₄S

SMILES:

S=C1NN=C(N1\N=C/c1c2c(ccc1)cccc2)C1CCCCC1

InChI:

InChI=1/C19H20N4S/c24-19-22-21-18(15-8-2-1-3-9-15)23(19)20-13-16-11-6-10-14-7-4-5-12-17(14)16/h4-7,10-13,15H,1-3,8-9H2,(H,22,24)/b20-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.757 kcal/mol

Physical Properties
Molecular Weight: 336.463 g/mol	logS: -7.03411	SlogP: 4.2576	Reactive groups: 0

Topological Properties
Globularity: 0.127215	Sterimol/B1: 3.14097	Sterimol/B2: 4.10631	Sterimol/B3: 4.38624
Sterimol/B4: 6.22768	Sterimol/L: 16.0485

Surface and Volume Properties
Accessible surface: 552.605	Positive charged surface: 336.627	Negative charged surface: 209.43	Volume: 324.25
Hydrophobic surface: 420.76	Hydrophilic surface: 131.845

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.