MMsINC Database Search


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MMsINC code: MMs02602075

Type: Neutral
Formula: C₁₈H₁₉NO₆S

SMILES:

S(=O)(=O)(Cc1ccc(cc1)C(O)=O)CC(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C18H19NO6S/c1-2-25-16-9-7-15(8-10-16)19-17(20)12-26(23,24)11-13-3-5-14(6-4-13)18(21)22/h3-10H,2,11-12H2,1H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9613 kcal/mol

Physical Properties
Molecular Weight: 377.417 g/mol	logS: -3.81303	SlogP: 2.6034	Reactive groups: 0

Topological Properties
Globularity: 0.0284983	Sterimol/B1: 2.55028	Sterimol/B2: 3.45581	Sterimol/B3: 4.0231
Sterimol/B4: 5.40924	Sterimol/L: 22.28

Surface and Volume Properties
Accessible surface: 642.772	Positive charged surface: 385.311	Negative charged surface: 257.461	Volume: 334.625
Hydrophobic surface: 427.044	Hydrophilic surface: 215.728

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs02602076
OTAVA-ZINC05555381