MMsINC Database Search


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MMsINC code: MMs02306212

Type: Ionized
Formula: C₁₅H₁₇N₂O₃S-

SMILES:

S(=O)(=O)([O-])c1ccc(cc1)CN(CC)c1ccc(N)cc1

InChI:

InChI=1/C15H18N2O3S/c1-2-17(14-7-5-13(16)6-8-14)11-12-3-9-15(10-4-12)21(18,19)20/h3-10H,2,11,16H2,1H3,(H,18,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9287 kcal/mol

Physical Properties
Molecular Weight: 305.378 g/mol	logS: -3.24987	SlogP: 2.4658	Reactive groups: 0

Topological Properties
Globularity: 0.122595	Sterimol/B1: 2.27501	Sterimol/B2: 2.94097	Sterimol/B3: 4.47048
Sterimol/B4: 7.56298	Sterimol/L: 15.262

Surface and Volume Properties
Accessible surface: 534.818	Positive charged surface: 287.323	Negative charged surface: 247.495	Volume: 281
Hydrophobic surface: 327.433	Hydrophilic surface: 207.385

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs02306211
NCID-ZINC01670121