MMsINC Database Search


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MMsINC code: MMs01375261

Type: Neutral
Formula: C₁₆H₁₄ClN₃S

SMILES:

Clc1ccc(cc1)-c1nnc(SCc2ccccc2)n1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0079 kcal/mol

Physical Properties
Molecular Weight: 315.828 g/mol	logS: -6.68838	SlogP: 5.0534	Reactive groups: 0

Topological Properties
Globularity: 0.0374613	Sterimol/B1: 2.08327	Sterimol/B2: 3.14636	Sterimol/B3: 4.13013
Sterimol/B4: 5.7943	Sterimol/L: 19.3998

Surface and Volume Properties
Accessible surface: 553.166	Positive charged surface: 279.945	Negative charged surface: 273.221	Volume: 291.75
Hydrophobic surface: 480.783	Hydrophilic surface: 72.383

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.