MMsINC Database Search


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MMsINC code: MMs00970086

Type: Neutral
Formula: C₁₇H₁₈ClN₃O₂S

SMILES:

Clc1ccc(cc1)CN1CCN(CC(=O)NCc2sccc2)C1=O

InChI:

InChI=1/C17H18ClN3O2S/c18-14-5-3-13(4-6-14)11-20-7-8-21(17(20)23)12-16(22)19-10-15-2-1-9-24-15/h1-6,9H,7-8,10-12H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1137 kcal/mol

Physical Properties
Molecular Weight: 363.869 g/mol	logS: -3.79052	SlogP: 3.4883	Reactive groups: 0

Topological Properties
Globularity: 0.0449632	Sterimol/B1: 3.17173	Sterimol/B2: 4.35996	Sterimol/B3: 4.41745
Sterimol/B4: 4.91169	Sterimol/L: 19.5923

Surface and Volume Properties
Accessible surface: 624.467	Positive charged surface: 350.376	Negative charged surface: 274.091	Volume: 330.25
Hydrophobic surface: 535.495	Hydrophilic surface: 88.972

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.