MMsINC Database Search


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MMsINC code: MMs00138062

Type: Neutral
Formula: C₁₄H₈ClN₅S

SMILES:

Clc1cc(ccc1)C=1Sc2n(N=1)c(nn2)-c1cccnc1

InChI:

InChI=1/C14H8ClN5S/c15-11-5-1-3-9(7-11)13-19-20-12(17-18-14(20)21-13)10-4-2-6-16-8-10/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1818 kcal/mol

Physical Properties
Molecular Weight: 313.772 g/mol	logS: -5.57737	SlogP: 3.3091	Reactive groups: 0

Topological Properties
Globularity: 0.00284214	Sterimol/B1: 2.26703	Sterimol/B2: 2.50082	Sterimol/B3: 5.01809
Sterimol/B4: 5.83869	Sterimol/L: 15.2982

Surface and Volume Properties
Accessible surface: 503.003	Positive charged surface: 228.038	Negative charged surface: 274.965	Volume: 264.125
Hydrophobic surface: 412.595	Hydrophilic surface: 90.408

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.