MMsINC Database Search


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MMsINC code: MMs00173091

Type: Neutral
Formula: C₁₆H₁₇N₃O₃S

SMILES:

s1ccnc1NC(=O)C1CC(=O)N(C1)c1ccc(OCC)cc1

InChI:

InChI=1/C16H17N3O3S/c1-2-22-13-5-3-12(4-6-13)19-10-11(9-14(19)20)15(21)18-16-17-7-8-23-16/h3-8,11H,2,9-10H2,1H3,(H,17,18,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7591 kcal/mol

Physical Properties
Molecular Weight: 331.396 g/mol	logS: -3.11361	SlogP: 2.5334	Reactive groups: 0

Topological Properties
Globularity: 0.0690584	Sterimol/B1: 3.92177	Sterimol/B2: 4.19321	Sterimol/B3: 4.19832
Sterimol/B4: 6.2571	Sterimol/L: 18.3012

Surface and Volume Properties
Accessible surface: 573.355	Positive charged surface: 362.612	Negative charged surface: 210.743	Volume: 298
Hydrophobic surface: 444.575	Hydrophilic surface: 128.78

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.