MMsINC Database Search


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MMsINC code: MMs01676591

Type: Neutral
Formula: C₁₅H₂₀N₂O₃S

SMILES:

S1(=O)(=O)CC(NC(=O)CN2CCCc3c2cccc3)CC1

InChI:

InChI=1/C15H20N2O3S/c18-15(16-13-7-9-21(19,20)11-13)10-17-8-3-5-12-4-1-2-6-14(12)17/h1-2,4,6,13H,3,5,7-11H2,(H,16,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.685 kcal/mol

Physical Properties
Molecular Weight: 308.402 g/mol	logS: -2.33228	SlogP: 0.74247	Reactive groups: 0

Topological Properties
Globularity: 0.0546213	Sterimol/B1: 3.21863	Sterimol/B2: 3.45719	Sterimol/B3: 3.86505
Sterimol/B4: 6.78809	Sterimol/L: 15.5757

Surface and Volume Properties
Accessible surface: 536.214	Positive charged surface: 336.35	Negative charged surface: 199.864	Volume: 281.625
Hydrophobic surface: 413.845	Hydrophilic surface: 122.369

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.