MMsINC Database Search


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MMsINC code: MMs00962205

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₂S

SMILES:

Clc1cc2nc3c(CCCC3)c(SCC(=O)NCc3oc(cc3)C)c2cc1

InChI:

InChI=1/C21H21ClN2O2S/c1-13-6-8-15(26-13)11-23-20(25)12-27-21-16-4-2-3-5-18(16)24-19-10-14(22)7-9-17(19)21/h6-10H,2-5,11-12H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2692 kcal/mol

Physical Properties
Molecular Weight: 400.93 g/mol	logS: -6.82335	SlogP: 5.34326	Reactive groups: 0

Topological Properties
Globularity: 0.0693907	Sterimol/B1: 2.44604	Sterimol/B2: 5.89738	Sterimol/B3: 6.71108
Sterimol/B4: 6.71784	Sterimol/L: 17.6455

Surface and Volume Properties
Accessible surface: 680.625	Positive charged surface: 389.085	Negative charged surface: 287.514	Volume: 370.875
Hydrophobic surface: 573.927	Hydrophilic surface: 106.698

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.