MMsINC Database Search


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MMsINC code: MMs00251808

Type: Neutral
Formula: C₁₉H₂₁N₃S₂

SMILES:

s1c2CCCCc2c2c1nc(nc2SCc1ncccc1)C(C)C

InChI:

InChI=1/C19H21N3S2/c1-12(2)17-21-18(23-11-13-7-5-6-10-20-13)16-14-8-3-4-9-15(14)24-19(16)22-17/h5-7,10,12H,3-4,8-9,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7818 kcal/mol

Physical Properties
Molecular Weight: 355.53 g/mol	logS: -6.03265	SlogP: 5.64714	Reactive groups: 0

Topological Properties
Globularity: 0.0961409	Sterimol/B1: 2.3795	Sterimol/B2: 2.49414	Sterimol/B3: 4.88088
Sterimol/B4: 10.4306	Sterimol/L: 14.1879

Surface and Volume Properties
Accessible surface: 608.491	Positive charged surface: 403.035	Negative charged surface: 199.863	Volume: 341.25
Hydrophobic surface: 508.802	Hydrophilic surface: 99.689

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.