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MMsINC code: MMs01801589

Type: Neutral
Formula: C₂₀H₂₃N₃O₃S

SMILES:

s1cccc1\C=C(/NC(=O)c1ccccc1)\C(=O)NCCN1CCOCC1

InChI:

InChI=1/C20H23N3O3S/c24-19(16-5-2-1-3-6-16)22-18(15-17-7-4-14-27-17)20(25)21-8-9-23-10-12-26-13-11-23/h1-7,14-15H,8-13H2,(H,21,25)(H,22,24)/b18-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.647 kcal/mol

Physical Properties
Molecular Weight: 385.488 g/mol	logS: -4.03889	SlogP: 1.9674	Reactive groups: 0

Topological Properties
Globularity: 0.0445972	Sterimol/B1: 3.16896	Sterimol/B2: 3.37751	Sterimol/B3: 3.78882
Sterimol/B4: 10.3984	Sterimol/L: 17.1325

Surface and Volume Properties
Accessible surface: 662.694	Positive charged surface: 431.17	Negative charged surface: 231.524	Volume: 361.25
Hydrophobic surface: 585.177	Hydrophilic surface: 77.517

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

MMs01801590
IBS-ZINC02203694