MMsINC Database Search


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MMsINC code: MMs01998515

Type: Neutral
Formula: C₁₅H₁₇N₃O₃S

SMILES:

S(Cc1ccccc1)CC(=O)NC=1N(C)C(=O)N(C)C(=O)C=1

InChI:

InChI=1/C15H17N3O3S/c1-17-12(8-14(20)18(2)15(17)21)16-13(19)10-22-9-11-6-4-3-5-7-11/h3-8H,9-10H2,1-2H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0937 kcal/mol

Physical Properties
Molecular Weight: 319.385 g/mol	logS: -3.48818	SlogP: 1.6676	Reactive groups: 0

Topological Properties
Globularity: 0.0558729	Sterimol/B1: 2.34358	Sterimol/B2: 2.77401	Sterimol/B3: 4.66455
Sterimol/B4: 5.89403	Sterimol/L: 18.08

Surface and Volume Properties
Accessible surface: 566.397	Positive charged surface: 373.793	Negative charged surface: 192.604	Volume: 293.125
Hydrophobic surface: 417.08	Hydrophilic surface: 149.317

Pharmacophoric Properties
Hydrogen bond donors: 1	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.