MMsINC Database Search


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MMsINC code: MMs01961789

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₂S

SMILES:

Clc1ccc(SCC(=O)NCc2ccc(cc2)-c2oc3cccnc3n2)cc1

InChI:

InChI=1/C21H16ClN3O2S/c22-16-7-9-17(10-8-16)28-13-19(26)24-12-14-3-5-15(6-4-14)21-25-20-18(27-21)2-1-11-23-20/h1-11H,12-13H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5335 kcal/mol

Physical Properties
Molecular Weight: 409.897 g/mol	logS: -8.84819	SlogP: 5.2181	Reactive groups: 0

Topological Properties
Globularity: 0.0294633	Sterimol/B1: 3.34082	Sterimol/B2: 4.02296	Sterimol/B3: 4.11117
Sterimol/B4: 6.29909	Sterimol/L: 22.5334

Surface and Volume Properties
Accessible surface: 695.386	Positive charged surface: 370.308	Negative charged surface: 325.078	Volume: 366.5
Hydrophobic surface: 546.962	Hydrophilic surface: 148.424

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.