MMsINC Database Search


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

MMsINC code: MMs00308956

Type: Neutral
Formula: C₁₆H₂₁N₃O₃S

SMILES:

S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)CCCO)NC

InChI:

InChI=1/C16H21N3O3S/c1-17-16(23)19(6-3-7-20)10-12-8-11-4-5-13(22-2)9-14(11)18-15(12)21/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)=60.8789 kcal/mol

Physical Properties
Molecular Weight: 335.428 g/mol	logS: -3.63577	SlogP: 1.2194	Reactive groups: 0

Topological Properties
Globularity: 0.111678	Sterimol/B1: 2.28027	Sterimol/B2: 2.88929	Sterimol/B3: 4.99397
Sterimol/B4: 9.69281	Sterimol/L: 15.2113

Surface and Volume Properties
Accessible surface: 572.903	Positive charged surface: 413.54	Negative charged surface: 159.363	Volume: 313.5
Hydrophobic surface: 394.465	Hydrophilic surface: 178.438

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.