MMsINC Database Search


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

MMsINC code: MMs01878990

Type: Neutral
Formula: C₁₇H₃₁N₃O₄S

SMILES:

S(CCC(N)C(=O)N1CCC(CC1)C(=O)NC(CC(C)C)C(O)=O)C

InChI:

InChI=1/C17H31N3O4S/c1-11(2)10-14(17(23)24)19-15(21)12-4-7-20(8-5-12)16(22)13(18)6-9-25-3/h11-14H,4-10,18H2,1-3H3,(H,19,21)(H,23,24)/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8826 kcal/mol

Physical Properties
Molecular Weight: 373.518 g/mol	logS: -2.57882	SlogP: 0.9209	Reactive groups: 0

Topological Properties
Globularity: 0.0750216	Sterimol/B1: 2.11499	Sterimol/B2: 3.90581	Sterimol/B3: 4.01434
Sterimol/B4: 8.91869	Sterimol/L: 17.5688

Surface and Volume Properties
Accessible surface: 665.906	Positive charged surface: 447.307	Negative charged surface: 218.6	Volume: 366.125
Hydrophobic surface: 393.232	Hydrophilic surface: 272.674

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.