MMsINC Database Search


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MMsINC code: MMs00673426

Type: Neutral
Formula: C₁₇H₁₈ClN₃O₂S

SMILES:

Clc1cccc(NC(=S)N2CCN(CC2)C(=O)c2occc2)c1C

InChI:

InChI=1/C17H18ClN3O2S/c1-12-13(18)4-2-5-14(12)19-17(24)21-9-7-20(8-10-21)16(22)15-6-3-11-23-15/h2-6,11H,7-10H2,1H3,(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.214 kcal/mol

Physical Properties
Molecular Weight: 363.869 g/mol	logS: -5.40543	SlogP: 3.39622	Reactive groups: 0

Topological Properties
Globularity: 0.036339	Sterimol/B1: 2.19497	Sterimol/B2: 2.33513	Sterimol/B3: 4.31605
Sterimol/B4: 6.42313	Sterimol/L: 18.5387

Surface and Volume Properties
Accessible surface: 582.752	Positive charged surface: 313.654	Negative charged surface: 269.098	Volume: 324
Hydrophobic surface: 492.978	Hydrophilic surface: 89.774

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.