MMsINC Database Search


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MMsINC code: MMs02047071

Type: Neutral
Formula: C₁₆H₁₂ClN₃S

SMILES:

Clc1ccc(cc1)CSc1nnc(cc1)-c1cccnc1

InChI:

InChI=1/C16H12ClN3S/c17-14-5-3-12(4-6-14)11-21-16-8-7-15(19-20-16)13-2-1-9-18-10-13/h1-10H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.21 kcal/mol

Physical Properties
Molecular Weight: 313.812 g/mol	logS: -5.09145	SlogP: 4.7507	Reactive groups: 0

Topological Properties
Globularity: 0.0351417	Sterimol/B1: 2.50948	Sterimol/B2: 3.6163	Sterimol/B3: 3.62097
Sterimol/B4: 6.1325	Sterimol/L: 19.7592

Surface and Volume Properties
Accessible surface: 545.522	Positive charged surface: 272.369	Negative charged surface: 267.617	Volume: 284.5
Hydrophobic surface: 456.406	Hydrophilic surface: 89.116

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.