MMsINC Database Search


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MMsINC code: MMs01465501

Type: Neutral
Formula: C₁₃H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)NC(CC)C

InChI:

InChI=1/C13H20N2O3S/c1-5-10(2)14-13(16)11-6-8-12(9-7-11)19(17,18)15(3)4/h6-10H,5H2,1-4H3,(H,14,16)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6423 kcal/mol

Physical Properties
Molecular Weight: 284.38 g/mol	logS: -2.30076	SlogP: 1.4652	Reactive groups: 0

Topological Properties
Globularity: 0.0724701	Sterimol/B1: 2.4535	Sterimol/B2: 2.53272	Sterimol/B3: 5.1312
Sterimol/B4: 6.14458	Sterimol/L: 14.9478

Surface and Volume Properties
Accessible surface: 523.559	Positive charged surface: 347.922	Negative charged surface: 175.637	Volume: 271.25
Hydrophobic surface: 394.662	Hydrophilic surface: 128.897

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.