MMsINC Database Search


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MMsINC code: MMs03653443

Type: Neutral
Formula: C₁₄H₂₀N₂O₂S

SMILES:

S(=O)(=O)(N\N=C/1\CC(CCC\1)C)c1ccc(cc1)C

InChI:

InChI=1/C14H20N2O2S/c1-11-6-8-14(9-7-11)19(17,18)16-15-13-5-3-4-12(2)10-13/h6-9,12,16H,3-5,10H2,1-2H3/b15-13+/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3048 kcal/mol

Physical Properties
Molecular Weight: 280.392 g/mol	logS: -3.86412	SlogP: 2.83942	Reactive groups: 0

Topological Properties
Globularity: 0.0775893	Sterimol/B1: 2.63151	Sterimol/B2: 2.85092	Sterimol/B3: 5.33292
Sterimol/B4: 6.73517	Sterimol/L: 15.172

Surface and Volume Properties
Accessible surface: 532.023	Positive charged surface: 325.319	Negative charged surface: 206.704	Volume: 268.125
Hydrophobic surface: 425.011	Hydrophilic surface: 107.012

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.