MMsINC Database Search


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MMsINC code: MMs00850399

Type: Neutral
Formula: C₁₆H₂₀N₂O₂S

SMILES:

S(=O)(=O)(N(C)C1CCCCC1)c1c2ncccc2ccc1

InChI:

InChI=1/C16H20N2O2S/c1-18(14-9-3-2-4-10-14)21(19,20)15-11-5-7-13-8-6-12-17-16(13)15/h5-8,11-12,14H,2-4,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4684 kcal/mol

Physical Properties
Molecular Weight: 304.414 g/mol	logS: -3.35812	SlogP: 3.188	Reactive groups: 0

Topological Properties
Globularity: 0.176953	Sterimol/B1: 2.654	Sterimol/B2: 4.02955	Sterimol/B3: 4.8364
Sterimol/B4: 7.31759	Sterimol/L: 13.4533

Surface and Volume Properties
Accessible surface: 503.872	Positive charged surface: 331.129	Negative charged surface: 168.452	Volume: 288
Hydrophobic surface: 446.671	Hydrophilic surface: 57.201

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.