MMsINC Database Search


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MMsINC code: MMs00432511

Type: Neutral
Formula: C₁₇H₂₀ClN₃OS₂

SMILES:

ClCC\N=C\1/S\C(=C/2\Sc3c(N\2C)cccc3)\C(=O)N/1CCCC

InChI:

InChI=1/C17H20ClN3OS2/c1-3-4-11-21-15(22)14(24-17(21)19-10-9-18)16-20(2)12-7-5-6-8-13(12)23-16/h5-8H,3-4,9-11H2,1-2H3/b16-14-,19-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8063 kcal/mol

Physical Properties
Molecular Weight: 381.952 g/mol	logS: -5.53881	SlogP: 4.3679	Reactive groups: 1

Topological Properties
Globularity: 0.0613122	Sterimol/B1: 2.21018	Sterimol/B2: 2.32955	Sterimol/B3: 4.57187
Sterimol/B4: 11.2967	Sterimol/L: 16.2115

Surface and Volume Properties
Accessible surface: 636.853	Positive charged surface: 383.127	Negative charged surface: 253.726	Volume: 344.25
Hydrophobic surface: 446.301	Hydrophilic surface: 190.552

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.