MMsINC Database Search


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MMsINC code: MMs02517801

Type: Neutral
Formula: C₁₅H₁₂ClN₃O₂S

SMILES:

Clc1nc2SCCn2c1\C=C/1\c2cc(OC)ccc2NC\1=O

InChI:

InChI=1/C15H12ClN3O2S/c1-21-8-2-3-11-9(6-8)10(14(20)17-11)7-12-13(16)18-15-19(12)4-5-22-15/h2-3,6-7H,4-5H2,1H3,(H,17,20)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0484 kcal/mol

Physical Properties
Molecular Weight: 333.799 g/mol	logS: -5.51174	SlogP: 3.4099	Reactive groups: 0

Topological Properties
Globularity: 0.115081	Sterimol/B1: 2.56079	Sterimol/B2: 3.33007	Sterimol/B3: 5.31941
Sterimol/B4: 9.10897	Sterimol/L: 12.8662

Surface and Volume Properties
Accessible surface: 521.795	Positive charged surface: 301.969	Negative charged surface: 219.826	Volume: 280.375
Hydrophobic surface: 348.517	Hydrophilic surface: 173.278

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.