MMsINC Database Search


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MMsINC code: MMs00958280

Type: Neutral
Formula: C₁₅H₁₆ClN₃O₂S

SMILES:

Clc1cc(N2CCN(S(=O)(=O)c3cccnc3)CC2)ccc1

InChI:

InChI=1/C15H16ClN3O2S/c16-13-3-1-4-14(11-13)18-7-9-19(10-8-18)22(20,21)15-5-2-6-17-12-15/h1-6,11-12H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.033 kcal/mol

Physical Properties
Molecular Weight: 337.831 g/mol	logS: -2.64518	SlogP: 2.2459	Reactive groups: 0

Topological Properties
Globularity: 0.206956	Sterimol/B1: 2.7287	Sterimol/B2: 4.83568	Sterimol/B3: 4.98556
Sterimol/B4: 5.12751	Sterimol/L: 13.0986

Surface and Volume Properties
Accessible surface: 533.645	Positive charged surface: 300.246	Negative charged surface: 233.399	Volume: 290.875
Hydrophobic surface: 448.055	Hydrophilic surface: 85.59

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.