MMsINC Database Search


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MMsINC code: MMs01289549

Type: Neutral
Formula: C₁₅H₁₂ClN₃S

SMILES:

Clc1nc(nc2sc3CCCCc3c12)-c1cccnc1

InChI:

InChI=1/C15H12ClN3S/c16-13-12-10-5-1-2-6-11(10)20-15(12)19-14(18-13)9-4-3-7-17-8-9/h3-4,7-8H,1-2,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0043 kcal/mol

Physical Properties
Molecular Weight: 301.801 g/mol	logS: -6.11455	SlogP: 4.28544	Reactive groups: 0

Topological Properties
Globularity: 0.0151507	Sterimol/B1: 2.92008	Sterimol/B2: 2.97902	Sterimol/B3: 4.15397
Sterimol/B4: 5.3194	Sterimol/L: 16.1778

Surface and Volume Properties
Accessible surface: 495.307	Positive charged surface: 296.95	Negative charged surface: 187.286	Volume: 266.375
Hydrophobic surface: 439.601	Hydrophilic surface: 55.706

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.