MMsINC Database Search


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MMsINC code: MMs03702695

Type: Neutral
Formula: C₁₄H₁₅ClN₂O₂S

SMILES:

Clc1cc(S(=O)(=O)NCCc2ccncc2)ccc1C

InChI:

InChI=1/C14H15ClN2O2S/c1-11-2-3-13(10-14(11)15)20(18,19)17-9-6-12-4-7-16-8-5-12/h2-5,7-8,10,17H,6,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2618 kcal/mol

Physical Properties
Molecular Weight: 310.805 g/mol	logS: -2.68885	SlogP: 2.56439	Reactive groups: 0

Topological Properties
Globularity: 0.105364	Sterimol/B1: 2.63832	Sterimol/B2: 3.38577	Sterimol/B3: 4.28974
Sterimol/B4: 7.50557	Sterimol/L: 14.4419

Surface and Volume Properties
Accessible surface: 533.095	Positive charged surface: 294.835	Negative charged surface: 238.26	Volume: 275
Hydrophobic surface: 434.199	Hydrophilic surface: 98.896

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.