MMsINC Database Search


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

MMsINC code: MMs02865517

Type: Neutral
Formula: C₁₁H₂₀N₂O₄S

SMILES:

S=CCNC(=O)CCNC(=O)C(O)C(CO)(C)C

InChI:

InChI=1/C11H20N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h6,9,14,16H,3-5,7H2,1-2H3,(H,12,15)(H,13,17)/t9-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7572 kcal/mol

Physical Properties
Molecular Weight: 276.357 g/mol	logS: -1.30366	SlogP: -1.012	Reactive groups: 0

Topological Properties
Globularity: 0.0743039	Sterimol/B1: 2.4139	Sterimol/B2: 2.94407	Sterimol/B3: 4.81834
Sterimol/B4: 5.64001	Sterimol/L: 17.2456

Surface and Volume Properties
Accessible surface: 515.81	Positive charged surface: 327.325	Negative charged surface: 188.485	Volume: 258.25
Hydrophobic surface: 223.229	Hydrophilic surface: 292.581

Pharmacophoric Properties
Hydrogen bond donors: 4	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: no related molecules available.