MMsINC Database Search


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MMsINC code: MMs00313855

Type: Neutral
Formula: C₂₀H₁₆ClN₃S

SMILES:

Clc1cc2c(N=C(NN=C2c2sccc2)c2ccc(cc2)CC)cc1

InChI:

InChI=1/C20H16ClN3S/c1-2-13-5-7-14(8-6-13)20-22-17-10-9-15(21)12-16(17)19(23-24-20)18-4-3-11-25-18/h3-12H,2H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.347 kcal/mol

Physical Properties
Molecular Weight: 365.888 g/mol	logS: -7.40808	SlogP: 5.39777	Reactive groups: 0

Topological Properties
Globularity: 0.0569597	Sterimol/B1: 2.44961	Sterimol/B2: 4.78856	Sterimol/B3: 5.0868
Sterimol/B4: 7.17052	Sterimol/L: 16.843

Surface and Volume Properties
Accessible surface: 609.7	Positive charged surface: 300.571	Negative charged surface: 309.129	Volume: 336.75
Hydrophobic surface: 541.549	Hydrophilic surface: 68.151

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.