MMsINC Database Search


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MMsINC code: MMs00313837

Type: Neutral
Formula: C₂₀H₁₆ClN₃S

SMILES:

Clc1ccc(cc1)C=1NN=C(c2cc(ccc2N=1)CC)c1sccc1

InChI:

InChI=1/C20H16ClN3S/c1-2-13-5-10-17-16(12-13)19(18-4-3-11-25-18)23-24-20(22-17)14-6-8-15(21)9-7-14/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)=127.129 kcal/mol

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

Topological Properties
Globularity: 0.0606654	Sterimol/B1: 2.82777	Sterimol/B2: 3.42761	Sterimol/B3: 4.15196
Sterimol/B4: 8.81762	Sterimol/L: 17.5339

Surface and Volume Properties
Accessible surface: 599.755	Positive charged surface: 293.223	Negative charged surface: 306.532	Volume: 338.25
Hydrophobic surface: 532.402	Hydrophilic surface: 67.353

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.