MMsINC Database Search


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MMsINC code: MMs00906813

Type: Neutral
Formula: C₂₂H₁₆ClN₃OS

SMILES:

Clc1cc(Sc2nc3c(cccc3)c(c2)C(=O)NCc2cccnc2)ccc1

InChI:

InChI=1/C22H16ClN3OS/c23-16-6-3-7-17(11-16)28-21-12-19(18-8-1-2-9-20(18)26-21)22(27)25-14-15-5-4-10-24-13-15/h1-13H,14H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7317 kcal/mol

Physical Properties
Molecular Weight: 405.909 g/mol	logS: -6.52012	SlogP: 5.6308	Reactive groups: 0

Topological Properties
Globularity: 0.0563022	Sterimol/B1: 2.54486	Sterimol/B2: 3.54707	Sterimol/B3: 4.73901
Sterimol/B4: 9.07999	Sterimol/L: 17.6345

Surface and Volume Properties
Accessible surface: 666.378	Positive charged surface: 348.235	Negative charged surface: 312.607	Volume: 368.25
Hydrophobic surface: 565.79	Hydrophilic surface: 100.588

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.