MMsINC Database Search


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MMsINC code: MMs00748530

Type: Neutral
Formula: C₁₉H₁₈N₄O₃S₂

SMILES:

s1c(nnc1SCC(=O)NCCOc1ccccc1)NC(=O)c1ccccc1

InChI:

InChI=1/C19H18N4O3S2/c24-16(20-11-12-26-15-9-5-2-6-10-15)13-27-19-23-22-18(28-19)21-17(25)14-7-3-1-4-8-14/h1-10H,11-13H2,(H,20,24)(H,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0143 kcal/mol

Physical Properties
Molecular Weight: 414.51 g/mol	logS: -6.93351	SlogP: 3.0777	Reactive groups: 0

Topological Properties
Globularity: 0.0135713	Sterimol/B1: 3.11318	Sterimol/B2: 3.68815	Sterimol/B3: 3.74542
Sterimol/B4: 6.81685	Sterimol/L: 23.1302

Surface and Volume Properties
Accessible surface: 718.357	Positive charged surface: 382.173	Negative charged surface: 336.184	Volume: 370.75
Hydrophobic surface: 537.648	Hydrophilic surface: 180.709

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.