MMsINC Database Search


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MMsINC code: MMs02560131

Type: Neutral
Formula: C₁₈H₁₇N₃O₄S

SMILES:

S(Cc1occc1)CC(=O)NC=1N(Cc2ccccc2)C(=O)NC(=O)C=1

InChI:

InChI=1/C18H17N3O4S/c22-16-9-15(19-17(23)12-26-11-14-7-4-8-25-14)21(18(24)20-16)10-13-5-2-1-3-6-13/h1-9H,10-12H2,(H,19,23)(H,20,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7706 kcal/mol

Physical Properties
Molecular Weight: 371.417 g/mol	logS: -5.11364	SlogP: 2.7552	Reactive groups: 0

Topological Properties
Globularity: 0.0643503	Sterimol/B1: 2.21274	Sterimol/B2: 2.7681	Sterimol/B3: 4.37819
Sterimol/B4: 9.40723	Sterimol/L: 18.1718

Surface and Volume Properties
Accessible surface: 619.137	Positive charged surface: 329.254	Negative charged surface: 289.883	Volume: 333.875
Hydrophobic surface: 415.11	Hydrophilic surface: 204.027

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: no related molecules available.