MMsINC Database Search


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

MMsINC code: MMs00946068

Type: Neutral
Formula: C₂₀H₁₆ClN₃O₂S

SMILES:

Clc1sc(cc1)-c1nc2n(C=C(C=C2)C)c1Nc1cc2OCCOc2cc1

InChI:

InChI=1/C20H16ClN3O2S/c1-12-2-7-18-23-19(16-5-6-17(21)27-16)20(24(18)11-12)22-13-3-4-14-15(10-13)26-9-8-25-14/h2-7,10-11,22H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.193 kcal/mol

Physical Properties
Molecular Weight: 397.886 g/mol	logS: -5.87713	SlogP: 5.6674	Reactive groups: 0

Topological Properties
Globularity: 0.110488	Sterimol/B1: 2.05973	Sterimol/B2: 3.26894	Sterimol/B3: 4.52885
Sterimol/B4: 13.0641	Sterimol/L: 14.6812

Surface and Volume Properties
Accessible surface: 637.195	Positive charged surface: 351.215	Negative charged surface: 285.98	Volume: 352.125
Hydrophobic surface: 587.372	Hydrophilic surface: 49.823

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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.