MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00661039

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₂S

SMILES:

Clc1ccc(cc1NC(=S)NC(=O)C)-c1oc2c(n1)cc(cc2)C(CC)C

InChI:

InChI=1/C20H20ClN3O2S/c1-4-11(2)13-6-8-18-17(9-13)23-19(26-18)14-5-7-15(21)16(10-14)24-20(27)22-12(3)25/h5-11H,4H2,1-3H3,(H2,22,24,25,27)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.835 kcal/mol

Physical Properties
Molecular Weight: 401.918 g/mol	logS: -9.12736	SlogP: 5.4946	Reactive groups: 0

Topological Properties
Globularity: 0.0235904	Sterimol/B1: 2.44906	Sterimol/B2: 4.68202	Sterimol/B3: 5.20042
Sterimol/B4: 6.55398	Sterimol/L: 19.9046

Surface and Volume Properties
Accessible surface: 671.276	Positive charged surface: 377.921	Negative charged surface: 293.355	Volume: 367.25
Hydrophobic surface: 479.832	Hydrophilic surface: 191.444

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.