MMsINC Database Search


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MMsINC code: MMs00620270

Type: Neutral
Formula: C₁₆H₁₇N₃O₂S

SMILES:

S=C(Nc1ncccc1C)NC(=O)c1cc(OCC)ccc1

InChI:

InChI=1/C16H17N3O2S/c1-3-21-13-8-4-7-12(10-13)15(20)19-16(22)18-14-11(2)6-5-9-17-14/h4-10H,3H2,1-2H3,(H2,17,18,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.003 kcal/mol

Physical Properties
Molecular Weight: 315.397 g/mol	logS: -4.40954	SlogP: 2.91552	Reactive groups: 0

Topological Properties
Globularity: 0.00481686	Sterimol/B1: 2.37509	Sterimol/B2: 2.51457	Sterimol/B3: 3.6782
Sterimol/B4: 5.76283	Sterimol/L: 19.2497

Surface and Volume Properties
Accessible surface: 569.559	Positive charged surface: 349.994	Negative charged surface: 219.565	Volume: 298.375
Hydrophobic surface: 430.935	Hydrophilic surface: 138.624

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.