MMsINC Database Search


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MMsINC code: MMs01334652

Type: Neutral
Formula: C₁₃H₁₈N₂O₆S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)C(=O)NC(C(OC)=O)CO

InChI:

InChI=1/C13H18N2O6S/c1-15(2)22(19,20)10-6-4-5-9(7-10)12(17)14-11(8-16)13(18)21-3/h4-7,11,16H,8H2,1-3H3,(H,14,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.694 kcal/mol

Physical Properties
Molecular Weight: 330.361 g/mol	logS: -1.6502	SlogP: -0.7994	Reactive groups: 0

Topological Properties
Globularity: 0.0912211	Sterimol/B1: 2.18442	Sterimol/B2: 3.48975	Sterimol/B3: 4.97654
Sterimol/B4: 7.07057	Sterimol/L: 17.1789

Surface and Volume Properties
Accessible surface: 561.6	Positive charged surface: 389.458	Negative charged surface: 172.143	Volume: 286.75
Hydrophobic surface: 393.658	Hydrophilic surface: 167.942

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.