MMsINC Database Search


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MMsINC code: MMs02580206

Type: Neutral
Formula: C₁₆H₁₇NO₅S

SMILES:

S(=O)(=O)(NC(Cc1ccccc1)C(O)=O)c1cc(OC)ccc1

InChI:

InChI=1/C16H17NO5S/c1-22-13-8-5-9-14(11-13)23(20,21)17-15(16(18)19)10-12-6-3-2-4-7-12/h2-9,11,15,17H,10H2,1H3,(H,18,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7243 kcal/mol

Physical Properties
Molecular Weight: 335.38 g/mol	logS: -3.09845	SlogP: 1.66937	Reactive groups: 0

Topological Properties
Globularity: 0.126247	Sterimol/B1: 2.47599	Sterimol/B2: 2.75378	Sterimol/B3: 5.16634
Sterimol/B4: 6.49901	Sterimol/L: 15.1019

Surface and Volume Properties
Accessible surface: 545.124	Positive charged surface: 320.477	Negative charged surface: 224.647	Volume: 298.625
Hydrophobic surface: 401.963	Hydrophilic surface: 143.161

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02580207
OTAVA-ZINC02860431