MMsINC Database Search


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MMsINC code: MMs01390120

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₂S

SMILES:

Clc1ccc(SCc2c3c(oc2C(=O)NN2CCCCC2)cccc3)cc1

InChI:

InChI=1/C21H21ClN2O2S/c22-15-8-10-16(11-9-15)27-14-18-17-6-2-3-7-19(17)26-20(18)21(25)23-24-12-4-1-5-13-24/h2-3,6-11H,1,4-5,12-14H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2823 kcal/mol

Physical Properties
Molecular Weight: 400.93 g/mol	logS: -7.17987	SlogP: 5.7756	Reactive groups: 0

Topological Properties
Globularity: 0.0840219	Sterimol/B1: 3.40608	Sterimol/B2: 3.75898	Sterimol/B3: 4.01244
Sterimol/B4: 12.5076	Sterimol/L: 15.4801

Surface and Volume Properties
Accessible surface: 677.585	Positive charged surface: 392.002	Negative charged surface: 280.864	Volume: 371
Hydrophobic surface: 609.466	Hydrophilic surface: 68.119

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.