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MMsINC code: MMs03037101

Type: Neutral
Formula: C₂₁H₂₈ClN₃O₂S

SMILES:

Clc1cc(OC)c(NC(=S)N(Cc2occc2)CCN2CCCCC2)cc1C

InChI:

InChI=1/C21H28ClN3O2S/c1-16-13-19(20(26-2)14-18(16)22)23-21(28)25(15-17-7-6-12-27-17)11-10-24-8-4-3-5-9-24/h6-7,12-14H,3-5,8-11,15H2,1-2H3,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.541 kcal/mol

Physical Properties
Molecular Weight: 421.993 g/mol	logS: -5.89243	SlogP: 5.20132	Reactive groups: 0

Topological Properties
Globularity: 0.157308	Sterimol/B1: 2.00181	Sterimol/B2: 3.52669	Sterimol/B3: 8.73593
Sterimol/B4: 8.92198	Sterimol/L: 17.7652

Surface and Volume Properties
Accessible surface: 706.69	Positive charged surface: 456.598	Negative charged surface: 250.093	Volume: 403.375
Hydrophobic surface: 643.509	Hydrophilic surface: 63.181

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

MMs03037102
PUBCHEM-ZINC03665681