MMsINC Database Search


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MMsINC code: MMs01757226

Type: Neutral
Formula: C₁₇H₁₄ClFN₄S

SMILES:

Clc1cccc(F)c1CSc1nnc(n1CC=C)-c1ccncc1

InChI:

InChI=1/C17H14ClFN4S/c1-2-10-23-16(12-6-8-20-9-7-12)21-22-17(23)24-11-13-14(18)4-3-5-15(13)19/h2-9H,1,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8642 kcal/mol

Physical Properties
Molecular Weight: 360.844 g/mol	logS: -6.22145	SlogP: 5.1437	Reactive groups: 0

Topological Properties
Globularity: 0.0500196	Sterimol/B1: 2.27152	Sterimol/B2: 3.77226	Sterimol/B3: 4.237
Sterimol/B4: 7.82617	Sterimol/L: 17.4487

Surface and Volume Properties
Accessible surface: 587.372	Positive charged surface: 314.642	Negative charged surface: 272.73	Volume: 317.25
Hydrophobic surface: 460.614	Hydrophilic surface: 126.758

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.