MMsINC Database Search


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MMsINC code: MMs01621044

Type: Neutral
Formula: C₁₄H₂₂N₂O₃S

SMILES:

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

InChI:

InChI=1/C14H22N2O3S/c1-5-13(14(17)15-10(2)3)16-20(18,19)12-8-6-11(4)7-9-12/h6-10,13,16H,5H2,1-4H3,(H,15,17)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5604 kcal/mol

Physical Properties
Molecular Weight: 298.407 g/mol	logS: -3.05275	SlogP: 1.57652	Reactive groups: 0

Topological Properties
Globularity: 0.119903	Sterimol/B1: 2.54556	Sterimol/B2: 3.00359	Sterimol/B3: 5.55313
Sterimol/B4: 6.6435	Sterimol/L: 15.5302

Surface and Volume Properties
Accessible surface: 537.155	Positive charged surface: 327.592	Negative charged surface: 209.563	Volume: 289.125
Hydrophobic surface: 375.896	Hydrophilic surface: 161.259

Pharmacophoric Properties
Hydrogen bond donors: 2	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.