MMsINC Database Search


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MMsINC code: MMs03124088

Type: Neutral
Formula: C₁₃H₁₅N₃O₂S

SMILES:

S(=O)(=O)(N)c1cnccc1NCCc1ccccc1

InChI:

InChI=1/C13H15N3O2S/c14-19(17,18)13-10-15-8-7-12(13)16-9-6-11-4-2-1-3-5-11/h1-5,7-8,10H,6,9H2,(H,15,16)(H2,14,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.133 kcal/mol

Physical Properties
Molecular Weight: 277.348 g/mol	logS: -1.97918	SlogP: 1.38357	Reactive groups: 0

Topological Properties
Globularity: 0.0847045	Sterimol/B1: 3.5531	Sterimol/B2: 3.83509	Sterimol/B3: 4.98053
Sterimol/B4: 5.01905	Sterimol/L: 14.8533

Surface and Volume Properties
Accessible surface: 500.161	Positive charged surface: 304.857	Negative charged surface: 195.304	Volume: 251.25
Hydrophobic surface: 358.196	Hydrophilic surface: 141.965

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03124089
PUBCHEM-ZINC04473015