MMsINC Database Search


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MMsINC code: MMs01021127

Type: Neutral
Formula: C₁₆H₁₄ClN₃O₂S

SMILES:

Clc1cc(ccc1)C=1S(=O)(=O)N=C(NCc2ncccc2)C=1C

InChI:

InChI=1/C16H14ClN3O2S/c1-11-15(12-5-4-6-13(17)9-12)23(21,22)20-16(11)19-10-14-7-2-3-8-18-14/h2-9H,10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6669 kcal/mol

Physical Properties
Molecular Weight: 347.826 g/mol	logS: -3.983	SlogP: 3.2641	Reactive groups: 0

Topological Properties
Globularity: 0.0572947	Sterimol/B1: 2.67588	Sterimol/B2: 3.64864	Sterimol/B3: 4.17464
Sterimol/B4: 6.38514	Sterimol/L: 17.616

Surface and Volume Properties
Accessible surface: 574.49	Positive charged surface: 276.091	Negative charged surface: 298.399	Volume: 300.625
Hydrophobic surface: 456.669	Hydrophilic surface: 117.821

Pharmacophoric Properties
Hydrogen bond donors: 1	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.