MMsINC Database Search


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MMsINC code: MMs02117674

Type: Neutral
Formula: C₂₀H₂₂ClN₃O₂S

SMILES:

Clc1ccccc1CN1C(=N)c2cc(OC)c(OC)cc2N=C1SCCC

InChI:

InChI=1/C20H22ClN3O2S/c1-4-9-27-20-23-16-11-18(26-3)17(25-2)10-14(16)19(22)24(20)12-13-7-5-6-8-15(13)21/h5-8,10-11,22H,4,9,12H2,1-3H3/b22-19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6385 kcal/mol

Physical Properties
Molecular Weight: 403.934 g/mol	logS: -6.46599	SlogP: 5.59547	Reactive groups: 0

Topological Properties
Globularity: 0.203492	Sterimol/B1: 3.38464	Sterimol/B2: 4.43773	Sterimol/B3: 5.04611
Sterimol/B4: 9.38105	Sterimol/L: 16.0113

Surface and Volume Properties
Accessible surface: 652.434	Positive charged surface: 449.838	Negative charged surface: 202.596	Volume: 373.625
Hydrophobic surface: 541.342	Hydrophilic surface: 111.092

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.