MMsINC Database Search


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MMsINC code: MMs00695367

Type: Neutral
Formula: C₂₀H₁₆ClN₃S₂

SMILES:

Clc1c2c(sc1-c1nnc(SC\C=C\c3ccccc3)n1C)cccc2

InChI:

InChI=1/C20H16ClN3S2/c1-24-19(18-17(21)15-11-5-6-12-16(15)26-18)22-23-20(24)25-13-7-10-14-8-3-2-4-9-14/h2-12H,13H2,1H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4978 kcal/mol

Physical Properties
Molecular Weight: 397.954 g/mol	logS: -8.66343	SlogP: 6.5149	Reactive groups: 0

Topological Properties
Globularity: 0.0179773	Sterimol/B1: 2.08689	Sterimol/B2: 3.09207	Sterimol/B3: 3.40215
Sterimol/B4: 6.83351	Sterimol/L: 22.3625

Surface and Volume Properties
Accessible surface: 650.375	Positive charged surface: 329.098	Negative charged surface: 315.99	Volume: 361.625
Hydrophobic surface: 571.535	Hydrophilic surface: 78.84

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.