MMsINC Database Search


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MMsINC code: MMs00116026

Type: Neutral
Formula: C₁₄H₁₈N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1C(=O)NC1CC1)c1ccccc1

InChI:

InChI=1/C14H18N2O3S/c17-14(15-11-8-9-11)13-7-4-10-16(13)20(18,19)12-5-2-1-3-6-12/h1-3,5-6,11,13H,4,7-10H2,(H,15,17)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0748 kcal/mol

Physical Properties
Molecular Weight: 294.375 g/mol	logS: -2.57577	SlogP: 1.1183	Reactive groups: 0

Topological Properties
Globularity: 0.113415	Sterimol/B1: 2.61724	Sterimol/B2: 2.62626	Sterimol/B3: 5.05456
Sterimol/B4: 8.2315	Sterimol/L: 14.5271

Surface and Volume Properties
Accessible surface: 515.553	Positive charged surface: 318.613	Negative charged surface: 196.94	Volume: 270.75
Hydrophobic surface: 401.3	Hydrophilic surface: 114.253

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.