MMsINC Database Search


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MMsINC code: MMs00946067

Type: Neutral
Formula: C₂₀H₁₆ClN₃O₂S

SMILES:

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

InChI:

InChI=1/C20H16ClN3O2S/c1-12-6-7-24-18(10-12)23-19(16-4-5-17(21)27-16)20(24)22-13-2-3-14-15(11-13)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)=113.813 kcal/mol

Physical Properties
Molecular Weight: 397.886 g/mol	logS: -6.19058	SlogP: 5.6674	Reactive groups: 0

Topological Properties
Globularity: 0.064575	Sterimol/B1: 2.41879	Sterimol/B2: 3.57349	Sterimol/B3: 3.77022
Sterimol/B4: 12.4365	Sterimol/L: 15.401

Surface and Volume Properties
Accessible surface: 630.448	Positive charged surface: 356.415	Negative charged surface: 274.032	Volume: 350.875
Hydrophobic surface: 576.405	Hydrophilic surface: 54.043

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

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Ions/Tautomers related molecules: no related molecules available.