MMsINC Database Search


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

MMsINC code: MMs02414087

Type: Neutral
Formula: C₁₄H₂₁N₃O₄S

SMILES:

S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C1(N)CCCC1

InChI:

InChI=1/C14H21N3O4S/c1-13(2)8(11(19)20)17-9(18)7(10(17)22-13)16-12(21)14(15)5-3-4-6-14/h7-8,10H,3-6,15H2,1-2H3,(H,16,21)(H,19,20)/t7-,8+,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.235 kcal/mol

Physical Properties
Molecular Weight: 327.405 g/mol	logS: -2.29752	SlogP: -0.1104	Reactive groups: 0

Topological Properties
Globularity: 0.113227	Sterimol/B1: 2.26458	Sterimol/B2: 3.68296	Sterimol/B3: 3.89488
Sterimol/B4: 6.62694	Sterimol/L: 14.5498

Surface and Volume Properties
Accessible surface: 531.618	Positive charged surface: 296.523	Negative charged surface: 200.56	Volume: 290.125
Hydrophobic surface: 280.577	Hydrophilic surface: 251.041

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs02414088
NCID-ZINC04897059