MMsINC Database Search


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MMsINC code: MMs00234904

Type: Neutral
Formula: C₂₀H₂₃N₃O₃S

SMILES:

s1cccc1C(=O)N1CCN(CC1)C(=O)C(NC(=O)C)Cc1ccccc1

InChI:

InChI=1/C20H23N3O3S/c1-15(24)21-17(14-16-6-3-2-4-7-16)19(25)22-9-11-23(12-10-22)20(26)18-8-5-13-27-18/h2-8,13,17H,9-12,14H2,1H3,(H,21,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.788 kcal/mol

Physical Properties
Molecular Weight: 385.488 g/mol	logS: -3.45641	SlogP: 1.77987	Reactive groups: 0

Topological Properties
Globularity: 0.0455651	Sterimol/B1: 2.85697	Sterimol/B2: 2.89084	Sterimol/B3: 3.61799
Sterimol/B4: 8.47951	Sterimol/L: 16.05

Surface and Volume Properties
Accessible surface: 626.696	Positive charged surface: 365.65	Negative charged surface: 261.045	Volume: 361.875
Hydrophobic surface: 533.609	Hydrophilic surface: 93.087

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.