MMsINC Database Search


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MMsINC code: MMs01185357

Type: Neutral
Formula: C₁₆H₁₅N₃O₃S

SMILES:

s1cccc1C(=O)NCc1nc2cc(ccc2n1CC)C(O)=O

InChI:

InChI=1/C16H15N3O3S/c1-2-19-12-6-5-10(16(21)22)8-11(12)18-14(19)9-17-15(20)13-4-3-7-23-13/h3-8H,2,9H2,1H3,(H,17,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.4654 kcal/mol

Physical Properties
Molecular Weight: 329.38 g/mol	logS: -3.54772	SlogP: 3.2787	Reactive groups: 0

Topological Properties
Globularity: 0.0956828	Sterimol/B1: 2.47193	Sterimol/B2: 3.17752	Sterimol/B3: 5.33034
Sterimol/B4: 6.97236	Sterimol/L: 17.7779

Surface and Volume Properties
Accessible surface: 559.003	Positive charged surface: 293.706	Negative charged surface: 265.298	Volume: 296.875
Hydrophobic surface: 367.228	Hydrophilic surface: 191.775

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01185358
COMGENEX-ZINC06690104