MMsINC Database Search


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

MMsINC code: MMs00132392

Type: Neutral
Formula: C₁₆H₂₁N₃O₃S

SMILES:

S=C(N(CC1=Cc2cc(OCC)ccc2NC1=O)CCO)NC

InChI:

InChI=1/C16H21N3O3S/c1-3-22-13-4-5-14-11(9-13)8-12(15(21)18-14)10-19(6-7-20)16(23)17-2/h4-5,8-9,20H,3,6-7,10H2,1-2H3,(H,17,23)(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8748 kcal/mol

Physical Properties
Molecular Weight: 335.428 g/mol	logS: -3.76121	SlogP: 1.2194	Reactive groups: 0

Topological Properties
Globularity: 0.047993	Sterimol/B1: 3.23675	Sterimol/B2: 3.62162	Sterimol/B3: 3.74128
Sterimol/B4: 6.28493	Sterimol/L: 17.7132

Surface and Volume Properties
Accessible surface: 581.565	Positive charged surface: 421.295	Negative charged surface: 160.27	Volume: 316.75
Hydrophobic surface: 397.298	Hydrophilic surface: 184.267

Pharmacophoric Properties
Hydrogen bond donors: 3	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.