MMsINC Database Search


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

MMsINC code: MMs00830168

Type: Neutral
Formula: C₁₅H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N)c1cc(C(=O)NCC2N(CCC2)CC)c(OC)cc1

InChI:

InChI=1/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.939 kcal/mol

Physical Properties
Molecular Weight: 341.432 g/mol	logS: -2.58548	SlogP: 0.5567	Reactive groups: 0

Topological Properties
Globularity: 0.0496969	Sterimol/B1: 2.86196	Sterimol/B2: 4.03571	Sterimol/B3: 4.479
Sterimol/B4: 7.59714	Sterimol/L: 15.2624

Surface and Volume Properties
Accessible surface: 598.485	Positive charged surface: 421.89	Negative charged surface: 176.596	Volume: 312.625
Hydrophobic surface: 406.093	Hydrophilic surface: 192.392

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

MMs00830169
CHEMDIV-ZINC00057008