MMsINC Database Search


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MMsINC code: MMs00058980

Type: Neutral
Formula: C₁₃H₁₄ClN₃O₂S

SMILES:

Clc1c2c(ccc1)c(S(=O)(=O)N1CCNCC1)cnc2

InChI:

InChI=1/C13H14ClN3O2S/c14-12-3-1-2-10-11(12)8-16-9-13(10)20(18,19)17-6-4-15-5-7-17/h1-3,8-9,15H,4-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7168 kcal/mol

Physical Properties
Molecular Weight: 311.793 g/mol	logS: -2.56825	SlogP: 1.4821	Reactive groups: 0

Topological Properties
Globularity: 0.114782	Sterimol/B1: 2.50185	Sterimol/B2: 3.55202	Sterimol/B3: 4.03268
Sterimol/B4: 7.04661	Sterimol/L: 13.3603

Surface and Volume Properties
Accessible surface: 473.133	Positive charged surface: 287.111	Negative charged surface: 176.861	Volume: 259.25
Hydrophobic surface: 376.58	Hydrophilic surface: 96.553

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

MMs00058981
APOLLO-ZINC04293914