MMsINC Database Search


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MMsINC code: MMs02015381

Type: Neutral
Formula: C₁₈H₂₂N₄O₃S₂

SMILES:

s1c(nnc1SCC(=O)N1CCCCC1)NC(=O)c1ccccc1OCC

InChI:

InChI=1/C18H22N4O3S2/c1-2-25-14-9-5-4-8-13(14)16(24)19-17-20-21-18(27-17)26-12-15(23)22-10-6-3-7-11-22/h4-5,8-9H,2-3,6-7,10-12H2,1H3,(H,19,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3468 kcal/mol

Physical Properties
Molecular Weight: 406.531 g/mol	logS: -6.11454	SlogP: 3.2937	Reactive groups: 0

Topological Properties
Globularity: 0.0117403	Sterimol/B1: 2.38216	Sterimol/B2: 2.73861	Sterimol/B3: 3.28977
Sterimol/B4: 9.47975	Sterimol/L: 20.9242

Surface and Volume Properties
Accessible surface: 688.528	Positive charged surface: 430.136	Negative charged surface: 258.391	Volume: 369.875
Hydrophobic surface: 512.232	Hydrophilic surface: 176.296

Pharmacophoric Properties
Hydrogen bond donors: 1	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.