MMsINC Database Search


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MMsINC code: MMs03257226

Type: Neutral
Formula: C₂₄H₁₈ClN₃S

SMILES:

Clc1ccc(N2C(N(N=C2c2ccccc2)c2ccccc2)c2sccc2)cc1

InChI:

InChI=1/C24H18ClN3S/c25-19-13-15-20(16-14-19)27-23(18-8-3-1-4-9-18)26-28(21-10-5-2-6-11-21)24(27)22-12-7-17-29-22/h1-17,24H/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.789 kcal/mol

Physical Properties
Molecular Weight: 415.948 g/mol	logS: -7.27881	SlogP: 6.8842	Reactive groups: 0

Topological Properties
Globularity: 0.145928	Sterimol/B1: 3.07734	Sterimol/B2: 4.31832	Sterimol/B3: 4.98896
Sterimol/B4: 9.42171	Sterimol/L: 15.5662

Surface and Volume Properties
Accessible surface: 646.569	Positive charged surface: 305.086	Negative charged surface: 341.483	Volume: 389.875
Hydrophobic surface: 636.07	Hydrophilic surface: 10.499

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.