MMsINC Database Search


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MMsINC code: MMs03039333

Type: Neutral
Formula: C₁₄H₂₂N₂O₃S

SMILES:

S(=O)(=O)(C)c1ccc(cc1C(O)CN1CCNCC1)C

InChI:

InChI=1/C14H22N2O3S/c1-11-3-4-14(20(2,18)19)12(9-11)13(17)10-16-7-5-15-6-8-16/h3-4,9,13,15,17H,5-8,10H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.886 kcal/mol

Physical Properties
Molecular Weight: 298.407 g/mol	logS: -1.58418	SlogP: 0.43262	Reactive groups: 0

Topological Properties
Globularity: 0.119519	Sterimol/B1: 2.33386	Sterimol/B2: 3.4139	Sterimol/B3: 3.48471
Sterimol/B4: 7.91186	Sterimol/L: 13.9517

Surface and Volume Properties
Accessible surface: 515.617	Positive charged surface: 358.567	Negative charged surface: 157.05	Volume: 280.75
Hydrophobic surface: 409.409	Hydrophilic surface: 106.208

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs03039334
PUBCHEM-ZINC03677277