MMsINC Database Search


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MMsINC code: MMs01374144

Type: Neutral
Formula: C₁₆H₁₄ClN₃S

SMILES:

Clc1nc(nc2sc3CC(CCc3c12)C)-c1cccnc1

InChI:

InChI=1/C16H14ClN3S/c1-9-4-5-11-12(7-9)21-16-13(11)14(17)19-15(20-16)10-3-2-6-18-8-10/h2-3,6,8-9H,4-5,7H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0907 kcal/mol

Physical Properties
Molecular Weight: 315.828 g/mol	logS: -6.62977	SlogP: 4.53144	Reactive groups: 0

Topological Properties
Globularity: 0.0147	Sterimol/B1: 2.79738	Sterimol/B2: 3.10016	Sterimol/B3: 4.05019
Sterimol/B4: 5.43126	Sterimol/L: 17.1357

Surface and Volume Properties
Accessible surface: 519.188	Positive charged surface: 310.053	Negative charged surface: 198.459	Volume: 282.875
Hydrophobic surface: 440.616	Hydrophilic surface: 78.572

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.