MMsINC Database Search


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MMsINC code: MMs01117497

Type: Ionized
Formula: C₁₇H₁₆NO₃S-

SMILES:

S1CC(NC1c1ccc(OCc2ccccc2)cc1)C(=O)[O-]

InChI:

InChI=1/C17H17NO3S/c19-17(20)15-11-22-16(18-15)13-6-8-14(9-7-13)21-10-12-4-2-1-3-5-12/h1-9,15-16,18H,10-11H2,(H,19,20)/p-1/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1694 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -4.2214	SlogP: 2.081	Reactive groups: 0

Topological Properties
Globularity: 0.0499695	Sterimol/B1: 3.55759	Sterimol/B2: 3.57727	Sterimol/B3: 3.8157
Sterimol/B4: 3.89733	Sterimol/L: 18.9283

Surface and Volume Properties
Accessible surface: 556.485	Positive charged surface: 302.495	Negative charged surface: 253.99	Volume: 294.875
Hydrophobic surface: 414.79	Hydrophilic surface: 141.695

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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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Parent related molecule:

MMs01117496
CHEMSTAR-ZINC04553690