MMsINC Database Search


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MMsINC code: MMs00416674

Type: Neutral
Formula: C₁₃H₁₈N₂O₃S

SMILES:

S(=O)(=O)(NCC)c1ccc(cc1)C(=O)N1CCCC1

InChI:

InChI=1/C13H18N2O3S/c1-2-14-19(17,18)12-7-5-11(6-8-12)13(16)15-9-3-4-10-15/h5-8,14H,2-4,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0437 kcal/mol

Physical Properties
Molecular Weight: 282.364 g/mol	logS: -2.14259	SlogP: 1.2208	Reactive groups: 0

Topological Properties
Globularity: 0.0686097	Sterimol/B1: 2.52806	Sterimol/B2: 2.53693	Sterimol/B3: 4.8472
Sterimol/B4: 6.56758	Sterimol/L: 14.6339

Surface and Volume Properties
Accessible surface: 504.879	Positive charged surface: 322.999	Negative charged surface: 181.88	Volume: 258.875
Hydrophobic surface: 358.657	Hydrophilic surface: 146.222

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.