MMsINC Database Search


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MMsINC code: MMs02158829

Type: Neutral
Formula: C₂₁H₂₅ClN₂O₂S

SMILES:

Clc1ccc(cc1)C(=O)NNC(=O)CSCc1c(C)c(C)c(C)c(C)c1C

InChI:

InChI=1/C21H25ClN2O2S/c1-12-13(2)15(4)19(16(5)14(12)3)10-27-11-20(25)23-24-21(26)17-6-8-18(22)9-7-17/h6-9H,10-11H2,1-5H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.601 kcal/mol

Physical Properties
Molecular Weight: 404.962 g/mol	logS: -7.67917	SlogP: 4.8429	Reactive groups: 0

Topological Properties
Globularity: 0.0569502	Sterimol/B1: 3.27185	Sterimol/B2: 4.7439	Sterimol/B3: 4.74961
Sterimol/B4: 5.24501	Sterimol/L: 21.9844

Surface and Volume Properties
Accessible surface: 692.612	Positive charged surface: 367.389	Negative charged surface: 325.223	Volume: 387.625
Hydrophobic surface: 568.479	Hydrophilic surface: 124.133

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.