MMsINC Database Search


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MMsINC code: MMs02661326

Type: Neutral
Formula: C₁₄H₂₂N₂O₂S

SMILES:

S(=O)(=O)(NCCC1N(CCC1)C)c1ccc(cc1)C

InChI:

InChI=1/C14H22N2O2S/c1-12-5-7-14(8-6-12)19(17,18)15-10-9-13-4-3-11-16(13)2/h5-8,13,15H,3-4,9-11H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5796 kcal/mol

Physical Properties
Molecular Weight: 282.408 g/mol	logS: -2.34882	SlogP: 1.75762	Reactive groups: 0

Topological Properties
Globularity: 0.102164	Sterimol/B1: 2.46885	Sterimol/B2: 3.0909	Sterimol/B3: 5.19309
Sterimol/B4: 7.20757	Sterimol/L: 15.3434

Surface and Volume Properties
Accessible surface: 526.128	Positive charged surface: 359.142	Negative charged surface: 166.986	Volume: 277.25
Hydrophobic surface: 441.005	Hydrophilic surface: 85.123

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

MMs02661327
PUBCHEM-ZINC00352676