MMsINC Database Search


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MMsINC code: MMs02800689

Type: Neutral
Formula: C₁₈H₂₀N₄O₂S

SMILES:

S(=O)(=O)(N1CCC(n2nnc3c2cccc3)CC1)Cc1ccccc1

InChI:

InChI=1/C18H20N4O2S/c23-25(24,14-15-6-2-1-3-7-15)21-12-10-16(11-13-21)22-18-9-5-4-8-17(18)19-20-22/h1-9,16H,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0345 kcal/mol

Physical Properties
Molecular Weight: 356.45 g/mol	logS: -3.25499	SlogP: 2.9601	Reactive groups: 0

Topological Properties
Globularity: 0.0686855	Sterimol/B1: 3.52312	Sterimol/B2: 3.6244	Sterimol/B3: 3.62511
Sterimol/B4: 4.8151	Sterimol/L: 19.1726

Surface and Volume Properties
Accessible surface: 590.564	Positive charged surface: 330.126	Negative charged surface: 260.438	Volume: 328
Hydrophobic surface: 488.306	Hydrophilic surface: 102.258

Pharmacophoric Properties
Hydrogen bond donors: 0	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.