MMsINC Database Search


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MMsINC code: MMs03798017

Type: Neutral
Formula: C₁₄H₂₂N₂O₅S

SMILES:

S(=O)(=O)(NC(C(=O)NC(C)C)C)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C14H22N2O5S/c1-9(2)15-14(17)10(3)16-22(18,19)11-6-7-12(20-4)13(8-11)21-5/h6-10,16H,1-5H3,(H,15,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8231 kcal/mol

Physical Properties
Molecular Weight: 330.405 g/mol	logS: -2.47782	SlogP: 0.8952	Reactive groups: 0

Topological Properties
Globularity: 0.225142	Sterimol/B1: 2.31827	Sterimol/B2: 4.88088	Sterimol/B3: 5.0237
Sterimol/B4: 7.88045	Sterimol/L: 14.3448

Surface and Volume Properties
Accessible surface: 583.205	Positive charged surface: 401.038	Negative charged surface: 182.167	Volume: 303.75
Hydrophobic surface: 398.801	Hydrophilic surface: 184.404

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.