MMsINC Database Search


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MMsINC code: MMs00724828

Type: Neutral
Formula: C₁₇H₁₈ClN₃OS

SMILES:

Clc1cc(N2CCN(CC2)C(=O)CSc2ncccc2)ccc1

InChI:

InChI=1/C17H18ClN3OS/c18-14-4-3-5-15(12-14)20-8-10-21(11-9-20)17(22)13-23-16-6-1-2-7-19-16/h1-7,12H,8-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.833 kcal/mol

Physical Properties
Molecular Weight: 347.87 g/mol	logS: -4.13086	SlogP: 3.1759	Reactive groups: 0

Topological Properties
Globularity: 0.0436287	Sterimol/B1: 3.68643	Sterimol/B2: 4.18312	Sterimol/B3: 4.51511
Sterimol/B4: 5.02613	Sterimol/L: 18.4612

Surface and Volume Properties
Accessible surface: 595.46	Positive charged surface: 351.599	Negative charged surface: 243.862	Volume: 319.5
Hydrophobic surface: 507.383	Hydrophilic surface: 88.077

Pharmacophoric Properties
Hydrogen bond donors: 0	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.