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MMsINC code: MMs00216091

Type: Neutral
Formula: C₁₉H₂₀N₄O₂S₂

SMILES:

s1c2CCCCc2c2c1N=C(SCC(=O)NCc1ncccc1)N(C)C2=O

InChI:

InChI=1/C19H20N4O2S2/c1-23-18(25)16-13-7-2-3-8-14(13)27-17(16)22-19(23)26-11-15(24)21-10-12-6-4-5-9-20-12/h4-6,9H,2-3,7-8,10-11H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9022 kcal/mol

Physical Properties
Molecular Weight: 400.527 g/mol	logS: -5.02237	SlogP: 3.41094	Reactive groups: 0

Topological Properties
Globularity: 0.0236509	Sterimol/B1: 1.969	Sterimol/B2: 3.57178	Sterimol/B3: 3.66259
Sterimol/B4: 9.0397	Sterimol/L: 19.6617

Surface and Volume Properties
Accessible surface: 667.269	Positive charged surface: 459.627	Negative charged surface: 207.642	Volume: 359.375
Hydrophobic surface: 539.834	Hydrophilic surface: 127.435

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.