MMsINC Database Search


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MMsINC code: MMs01699286

Type: Neutral
Formula: C₁₅H₁₂ClN₃O₂S

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)\N=C/1\SC=CN\1C

InChI:

InChI=1/C15H12ClN3O2S/c1-9-12(14(20)17-15-19(2)7-8-22-15)13(18-21-9)10-5-3-4-6-11(10)16/h3-8H,1-2H3/b17-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.657 kcal/mol

Physical Properties
Molecular Weight: 333.799 g/mol	logS: -4.6366	SlogP: 3.94942	Reactive groups: 0

Topological Properties
Globularity: 0.136855	Sterimol/B1: 3.40839	Sterimol/B2: 3.87655	Sterimol/B3: 4.73134
Sterimol/B4: 6.75363	Sterimol/L: 12.3368

Surface and Volume Properties
Accessible surface: 494.175	Positive charged surface: 205.333	Negative charged surface: 288.842	Volume: 282.75
Hydrophobic surface: 386.207	Hydrophilic surface: 107.968

Pharmacophoric Properties
Hydrogen bond donors: 0	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.