MMsINC Database Search


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MMsINC code: MMs01185545

Type: Ionized
Formula: C₁₇H₁₄N₃O₃S-

SMILES:

s1cccc1C(=O)NCc1nc2cc(ccc2n1C1CC1)C(=O)[O-]

InChI:

InChI=1/C17H15N3O3S/c21-16(14-2-1-7-24-14)18-9-15-19-12-8-10(17(22)23)3-6-13(12)20(15)11-4-5-11/h1-3,6-8,11H,4-5,9H2,(H,18,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.301 kcal/mol

Physical Properties
Molecular Weight: 340.383 g/mol	logS: -4.03334	SlogP: 2.0881	Reactive groups: 0

Topological Properties
Globularity: 0.0944991	Sterimol/B1: 2.89081	Sterimol/B2: 4.01875	Sterimol/B3: 5.25005
Sterimol/B4: 6.5396	Sterimol/L: 17.2845

Surface and Volume Properties
Accessible surface: 562.847	Positive charged surface: 272.653	Negative charged surface: 290.194	Volume: 305.125
Hydrophobic surface: 380.512	Hydrophilic surface: 182.335

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs01185544
COMGENEX-ZINC06690252