MMsINC Database Search


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

MMsINC code: MMs00334616

Type: Neutral
Formula: C₁₈H₂₃N₃O₄S

SMILES:

S(=O)(=O)(NCc1ccncc1)c1ccc(OC(C(=O)NC(C)C)C)cc1

InChI:

InChI=1/C18H23N3O4S/c1-13(2)21-18(22)14(3)25-16-4-6-17(7-5-16)26(23,24)20-12-15-8-10-19-11-9-15/h4-11,13-14,20H,12H2,1-3H3,(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3372 kcal/mol

Physical Properties
Molecular Weight: 377.465 g/mol	logS: -2.9372	SlogP: 2.1184	Reactive groups: 0

Topological Properties
Globularity: 0.0614101	Sterimol/B1: 2.50771	Sterimol/B2: 3.96214	Sterimol/B3: 5.12621
Sterimol/B4: 6.52249	Sterimol/L: 19.1991

Surface and Volume Properties
Accessible surface: 662.407	Positive charged surface: 418.501	Negative charged surface: 243.905	Volume: 351.5
Hydrophobic surface: 459.106	Hydrophilic surface: 203.301

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.