MMsINC Database Search


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MMsINC code: MMs01923354

Type: Neutral
Formula: C₁₇H₁₆ClN₃O₂S

SMILES:

ClC=1C=Cc2nc(cn2C=1)-c1cc(S(=O)(=O)N2CCCC2)ccc1

InChI:

InChI=1/C17H16ClN3O2S/c18-14-6-7-17-19-16(12-20(17)11-14)13-4-3-5-15(10-13)24(22,23)21-8-1-2-9-21/h3-7,10-12H,1-2,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5389 kcal/mol

Physical Properties
Molecular Weight: 361.853 g/mol	logS: -4.30767	SlogP: 3.5075	Reactive groups: 0

Topological Properties
Globularity: 0.0703335	Sterimol/B1: 2.46864	Sterimol/B2: 3.48591	Sterimol/B3: 4.63553
Sterimol/B4: 7.68907	Sterimol/L: 17.4598

Surface and Volume Properties
Accessible surface: 578.773	Positive charged surface: 299.416	Negative charged surface: 279.357	Volume: 318.5
Hydrophobic surface: 492.923	Hydrophilic surface: 85.85

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.