MMsINC Database Search


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MMsINC code: MMs00433173

Type: Neutral
Formula: C₂₀H₁₈ClN₃OS₂

SMILES:

Clc1ccc(\N=C\2/S\C(=C/3\Sc4c(N\3CC)cccc4)\C(=O)N/2CC)cc1

InChI:

InChI=1/C20H18ClN3OS2/c1-3-23-15-7-5-6-8-16(15)26-19(23)17-18(25)24(4-2)20(27-17)22-14-11-9-13(21)10-12-14/h5-12H,3-4H2,1-2H3/b19-17-,22-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.858 kcal/mol

Physical Properties
Molecular Weight: 415.969 g/mol	logS: -6.9419	SlogP: 5.7241	Reactive groups: 0

Topological Properties
Globularity: 0.0623151	Sterimol/B1: 2.42458	Sterimol/B2: 3.10133	Sterimol/B3: 4.97916
Sterimol/B4: 6.35021	Sterimol/L: 19.1481

Surface and Volume Properties
Accessible surface: 619.42	Positive charged surface: 299.53	Negative charged surface: 319.89	Volume: 365
Hydrophobic surface: 463.678	Hydrophilic surface: 155.742

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.