MMsINC Database Search


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MMsINC code: MMs01990220

Type: Neutral
Formula: C₁₄H₁₈N₂O₆S

SMILES:

S(O)(=O)(=O)CCN1CCN(CC1)C(=O)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C14H18N2O6S/c17-13(11-1-3-12(4-2-11)14(18)19)16-7-5-15(6-8-16)9-10-23(20,21)22/h1-4H,5-10H2,(H,18,19)(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5955 kcal/mol

Physical Properties
Molecular Weight: 342.372 g/mol	logS: -1.4617	SlogP: -0.5353	Reactive groups: 0

Topological Properties
Globularity: 0.0689845	Sterimol/B1: 2.56286	Sterimol/B2: 4.00916	Sterimol/B3: 4.50409
Sterimol/B4: 5.77395	Sterimol/L: 16.5699

Surface and Volume Properties
Accessible surface: 558.283	Positive charged surface: 336.455	Negative charged surface: 221.828	Volume: 289.75
Hydrophobic surface: 305.585	Hydrophilic surface: 252.698

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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

MMs01990221
IFLAB-ZINC02457088