MMsINC Database Search


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MMsINC code: MMs01117475

Type: Ionized
Formula: C₂₀H₂₄N₃O₃S+

SMILES:

s1c2c(CCC2)c(C(=O)Nc2ccccc2)c1NC(=O)C[NH+]1CCOCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.4 kcal/mol

Physical Properties
Molecular Weight: 386.496 g/mol	logS: -4.26054	SlogP: 1.34264	Reactive groups: 0

Topological Properties
Globularity: 0.0835429	Sterimol/B1: 2.54363	Sterimol/B2: 3.70587	Sterimol/B3: 3.93687
Sterimol/B4: 11.7622	Sterimol/L: 16.0985

Surface and Volume Properties
Accessible surface: 661.242	Positive charged surface: 468.016	Negative charged surface: 193.226	Volume: 365.625
Hydrophobic surface: 562.92	Hydrophilic surface: 98.322

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs01117474
CHEMSTAR-ZINC04553655