MMsINC Database Search


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MMsINC code: MMs00938729

Type: Neutral
Formula: C₁₈H₁₃ClN₄O₂S

SMILES:

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

InChI:

InChI=1/C18H13ClN4O2S/c19-15-4-3-14(26-15)17-18(23-6-5-20-10-16(23)22-17)21-11-1-2-12-13(9-11)25-8-7-24-12/h1-6,9-10,21H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.932 kcal/mol

Physical Properties
Molecular Weight: 384.847 g/mol	logS: -5.24843	SlogP: 4.6405	Reactive groups: 0

Topological Properties
Globularity: 0.0798585	Sterimol/B1: 3.15633	Sterimol/B2: 4.50882	Sterimol/B3: 6.03674
Sterimol/B4: 8.43605	Sterimol/L: 14.1676

Surface and Volume Properties
Accessible surface: 594.12	Positive charged surface: 363.659	Negative charged surface: 230.462	Volume: 326.75
Hydrophobic surface: 495.475	Hydrophilic surface: 98.645

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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.