MMsINC Database Search


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MMsINC code: MMs00995935

Type: Neutral
Formula: C₁₉H₁₈N₂O₅S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)C=1Oc2c(cc(cc2)C)C(=O)C=1

InChI:

InChI=1/C19H18N2O5S/c1-12-2-7-17-15(10-12)16(22)11-18(26-17)19(23)21-9-8-13-3-5-14(6-4-13)27(20,24)25/h2-7,10-11H,8-9H2,1H3,(H,21,23)(H2,20,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5396 kcal/mol

Physical Properties
Molecular Weight: 386.428 g/mol	logS: -5.48306	SlogP: 1.46029	Reactive groups: 1

Topological Properties
Globularity: 0.0227825	Sterimol/B1: 3.1805	Sterimol/B2: 3.61572	Sterimol/B3: 3.61982
Sterimol/B4: 6.09125	Sterimol/L: 21.4359

Surface and Volume Properties
Accessible surface: 647.697	Positive charged surface: 354.959	Negative charged surface: 292.738	Volume: 340.375
Hydrophobic surface: 426.142	Hydrophilic surface: 221.555

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00995936
CHEMDIV-ZINC05350449