MMsINC Database Search


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MMsINC code: MMs00706798

Type: Neutral
Formula: C₁₇H₁₃ClN₂S

SMILES:

Clc1cc2c(nc(SCC=C)nc2-c2ccccc2)cc1

InChI:

InChI=1/C17H13ClN2S/c1-2-10-21-17-19-15-9-8-13(18)11-14(15)16(20-17)12-6-4-3-5-7-12/h2-9,11H,1,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5286 kcal/mol

Physical Properties
Molecular Weight: 312.824 g/mol	logS: -7.38326	SlogP: 5.2283	Reactive groups: 0

Topological Properties
Globularity: 0.0406156	Sterimol/B1: 2.31638	Sterimol/B2: 3.63368	Sterimol/B3: 3.73763
Sterimol/B4: 7.62721	Sterimol/L: 16.0001

Surface and Volume Properties
Accessible surface: 552.588	Positive charged surface: 255.178	Negative charged surface: 289.474	Volume: 290.25
Hydrophobic surface: 427.751	Hydrophilic surface: 124.837

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.