MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00798140

Type: Neutral
Formula: C₁₆H₁₇N₃O₂S

SMILES:

S=C(NC(=O)c1cccc(C)c1OC)NCc1cccnc1

InChI:

InChI=1/C16H17N3O2S/c1-11-5-3-7-13(14(11)21-2)15(20)19-16(22)18-10-12-6-4-8-17-9-12/h3-9H,10H2,1-2H3,(H2,18,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.085 kcal/mol

Physical Properties
Molecular Weight: 315.397 g/mol	logS: -3.71511	SlogP: 2.46952	Reactive groups: 0

Topological Properties
Globularity: 0.032788	Sterimol/B1: 3.16393	Sterimol/B2: 3.96215	Sterimol/B3: 4.88607
Sterimol/B4: 5.03737	Sterimol/L: 17.7242

Surface and Volume Properties
Accessible surface: 565.732	Positive charged surface: 372.509	Negative charged surface: 193.223	Volume: 299
Hydrophobic surface: 437.554	Hydrophilic surface: 128.178

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.