MMsINC Database Search


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MMsINC code: MMs01520092

Type: Neutral
Formula: C₁₈H₁₉N₃O₃S

SMILES:

s1cccc1CNC(=O)CN1C(=O)C(NC1=O)CCc1ccccc1

InChI:

InChI=1/C18H19N3O3S/c22-16(19-11-14-7-4-10-25-14)12-21-17(23)15(20-18(21)24)9-8-13-5-2-1-3-6-13/h1-7,10,15H,8-9,11-12H2,(H,19,22)(H,20,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1721 kcal/mol

Physical Properties
Molecular Weight: 357.434 g/mol	logS: -3.81277	SlogP: 2.18387	Reactive groups: 0

Topological Properties
Globularity: 0.0384975	Sterimol/B1: 2.64872	Sterimol/B2: 3.17341	Sterimol/B3: 4.66779
Sterimol/B4: 5.29366	Sterimol/L: 21.1155

Surface and Volume Properties
Accessible surface: 642.593	Positive charged surface: 352.352	Negative charged surface: 290.241	Volume: 331.375
Hydrophobic surface: 486.69	Hydrophilic surface: 155.903

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.