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MMsINC code: MMs01158025

Type: Neutral
Formula: C₂₁H₂₃N₂O₃S+

SMILES:

S(Cc1ccc(cc1)C(OC)=O)c1[nH+]cc(n1Cc1cc(ccc1)C)CO

InChI:

InChI=1/C21H22N2O3S/c1-15-4-3-5-17(10-15)12-23-19(13-24)11-22-21(23)27-14-16-6-8-18(9-7-16)20(25)26-2/h3-11,24H,12-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5643 kcal/mol

Physical Properties
Molecular Weight: 383.492 g/mol	logS: -5.79725	SlogP: 4.02932	Reactive groups: 0

Topological Properties
Globularity: 0.112242	Sterimol/B1: 1.97807	Sterimol/B2: 3.58835	Sterimol/B3: 6.82904
Sterimol/B4: 7.82632	Sterimol/L: 17.5151

Surface and Volume Properties
Accessible surface: 662.967	Positive charged surface: 457.079	Negative charged surface: 205.888	Volume: 372.5
Hydrophobic surface: 470.431	Hydrophilic surface: 192.536

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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

MMs01158026
COMGENEX-ZINC04754274