MMsINC Database Search


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MMsINC code: MMs00386243

Type: Neutral
Formula: C₂₀H₁₉ClN₄S₂

SMILES:

Clc1ccc(cc1)-c1nc(sc1)N1CCN(CC1)C(=S)Nc1ccccc1

InChI:

InChI=1/C20H19ClN4S2/c21-16-8-6-15(7-9-16)18-14-27-20(23-18)25-12-10-24(11-13-25)19(26)22-17-4-2-1-3-5-17/h1-9,14H,10-13H2,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.362 kcal/mol

Physical Properties
Molecular Weight: 414.985 g/mol	logS: -7.24721	SlogP: 4.9825	Reactive groups: 0

Topological Properties
Globularity: 0.0392965	Sterimol/B1: 2.82259	Sterimol/B2: 3.57839	Sterimol/B3: 4.30422
Sterimol/B4: 5.88153	Sterimol/L: 21.3699

Surface and Volume Properties
Accessible surface: 667.402	Positive charged surface: 344.107	Negative charged surface: 323.294	Volume: 373.875
Hydrophobic surface: 584.381	Hydrophilic surface: 83.021

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.