MMsINC Database Search


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MMsINC code: MMs03516853

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)=97.8634 kcal/mol

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

Topological Properties
Globularity: 0.0505377	Sterimol/B1: 2.37016	Sterimol/B2: 2.47287	Sterimol/B3: 5.27413
Sterimol/B4: 7.444	Sterimol/L: 18.7662

Surface and Volume Properties
Accessible surface: 634.558	Positive charged surface: 323.794	Negative charged surface: 305.608	Volume: 358.25
Hydrophobic surface: 564.673	Hydrophilic surface: 69.885

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.