MMsINC Database Search


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MMsINC code: MMs02645088

Type: Neutral
Formula: C₁₅H₁₈ClN₃O₂S

SMILES:

Clc1ccc(S(=O)(=O)NCC(N(C)C)c2cccnc2)cc1

InChI:

InChI=1/C15H18ClN3O2S/c1-19(2)15(12-4-3-9-17-10-12)11-18-22(20,21)14-7-5-13(16)6-8-14/h3-10,15,18H,11H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3994 kcal/mol

Physical Properties
Molecular Weight: 339.847 g/mol	logS: -2.3648	SlogP: 2.4117	Reactive groups: 0

Topological Properties
Globularity: 0.153329	Sterimol/B1: 2.46712	Sterimol/B2: 3.18973	Sterimol/B3: 4.99693
Sterimol/B4: 7.13214	Sterimol/L: 14.1524

Surface and Volume Properties
Accessible surface: 549.556	Positive charged surface: 317.237	Negative charged surface: 232.319	Volume: 300.875
Hydrophobic surface: 469.52	Hydrophilic surface: 80.036

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02645089
PUBCHEM-ZINC00245657