MMsINC Database Search


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MMsINC code: MMs01080960

Type: Neutral
Formula: C₂₀H₁₃ClN₄O₂S

SMILES:

Clc1ccccc1C(=O)NC(=S)Nc1cc(ccc1)-c1oc2cccnc2n1

InChI:

InChI=1/C20H13ClN4O2S/c21-15-8-2-1-7-14(15)18(26)25-20(28)23-13-6-3-5-12(11-13)19-24-17-16(27-19)9-4-10-22-17/h1-11H,(H2,23,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.609 kcal/mol

Physical Properties
Molecular Weight: 408.869 g/mol	logS: -9.3198	SlogP: 4.67	Reactive groups: 0

Topological Properties
Globularity: 0.0179191	Sterimol/B1: 2.13229	Sterimol/B2: 4.76992	Sterimol/B3: 5.66014
Sterimol/B4: 6.54835	Sterimol/L: 19.4876

Surface and Volume Properties
Accessible surface: 641.103	Positive charged surface: 332.39	Negative charged surface: 308.713	Volume: 347.625
Hydrophobic surface: 487.207	Hydrophilic surface: 153.896

Pharmacophoric Properties
Hydrogen bond donors: 2	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.