MMsINC Database Search


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MMsINC code: MMs01435033

Type: Neutral
Formula: C₁₄H₂₀N₂O₂S

SMILES:

S(=O)(=O)(N1CCNCC1)c1cc2CCCCc2cc1

InChI:

InChI=1/C14H20N2O2S/c17-19(18,16-9-7-15-8-10-16)14-6-5-12-3-1-2-4-13(12)11-14/h5-6,11,15H,1-4,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9888 kcal/mol

Physical Properties
Molecular Weight: 280.392 g/mol	logS: -3.09046	SlogP: 1.15924	Reactive groups: 0

Topological Properties
Globularity: 0.079893	Sterimol/B1: 2.59959	Sterimol/B2: 3.66684	Sterimol/B3: 3.88419
Sterimol/B4: 5.87006	Sterimol/L: 14.2584

Surface and Volume Properties
Accessible surface: 492.461	Positive charged surface: 357.832	Negative charged surface: 134.63	Volume: 264.5
Hydrophobic surface: 410.066	Hydrophilic surface: 82.395

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01435034
ENAMINE-ZINC03426789