MMsINC Database Search


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

MMsINC code: MMs00985159

Type: Neutral
Formula: C₁₈H₂₅N₃O₃S

SMILES:

S(=O)(Cc1nc(oc1C)-c1cc(ccc1)C)CC(=O)NCCN(C)C

InChI:

InChI=1/C18H25N3O3S/c1-13-6-5-7-15(10-13)18-20-16(14(2)24-18)11-25(23)12-17(22)19-8-9-21(3)4/h5-7,10H,8-9,11-12H2,1-4H3,(H,19,22)/t25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0982 kcal/mol

Physical Properties
Molecular Weight: 363.482 g/mol	logS: -4.12997	SlogP: 2.15134	Reactive groups: 0

Topological Properties
Globularity: 0.0329879	Sterimol/B1: 2.52941	Sterimol/B2: 4.8579	Sterimol/B3: 5.11967
Sterimol/B4: 5.78846	Sterimol/L: 22.3011

Surface and Volume Properties
Accessible surface: 691.21	Positive charged surface: 499.21	Negative charged surface: 192	Volume: 353.75
Hydrophobic surface: 583.112	Hydrophilic surface: 108.098

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00985160
CHEMDIV-ZINC05057935