MMsINC Database Search


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MMsINC code: MMs01004392

Type: Neutral
Formula: C₁₇H₁₃ClN₄OS

SMILES:

Clc1sc(cc1)-c1nc2n(C=CN=C2)c1Nc1ccc(OC)cc1

InChI:

InChI=1/C17H13ClN4OS/c1-23-12-4-2-11(3-5-12)20-17-16(13-6-7-14(18)24-13)21-15-10-19-8-9-22(15)17/h2-10,20H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.541 kcal/mol

Physical Properties
Molecular Weight: 356.837 g/mol	logS: -5.04921	SlogP: 4.8779	Reactive groups: 0

Topological Properties
Globularity: 0.160565	Sterimol/B1: 2.18892	Sterimol/B2: 5.87148	Sterimol/B3: 7.12206
Sterimol/B4: 7.13629	Sterimol/L: 14.0327

Surface and Volume Properties
Accessible surface: 575.44	Positive charged surface: 340.787	Negative charged surface: 234.653	Volume: 313.5
Hydrophobic surface: 485.561	Hydrophilic surface: 89.879

Pharmacophoric Properties
Hydrogen bond donors: 1	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.