MMsINC Database Search


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MMsINC code: MMs00092703

Type: Neutral
Formula: C₁₅H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCC)c1ccc(cc1)C

InChI:

InChI=1/C15H22N2O3S/c1-3-16-15(18)13-8-10-17(11-9-13)21(19,20)14-6-4-12(2)5-7-14/h4-7,13H,3,8-11H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.4014 kcal/mol

Physical Properties
Molecular Weight: 310.418 g/mol	logS: -2.581	SlogP: 1.53182	Reactive groups: 0

Topological Properties
Globularity: 0.0537205	Sterimol/B1: 2.55602	Sterimol/B2: 3.02939	Sterimol/B3: 4.99708
Sterimol/B4: 5.41427	Sterimol/L: 18.4095

Surface and Volume Properties
Accessible surface: 554.743	Positive charged surface: 363.702	Negative charged surface: 191.041	Volume: 294.625
Hydrophobic surface: 441.057	Hydrophilic surface: 113.686

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: no related molecules available.