MMsINC Database Search


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MMsINC code: MMs02362478

Type: Ionized
Formula: C₁₀H₁₈NO₃S-

SMILES:

S(C(CC)(CC)C(=O)[O-])C(CC)C(=O)N

InChI:

InChI=1/C10H19NO3S/c1-4-7(8(11)12)15-10(5-2,6-3)9(13)14/h7H,4-6H2,1-3H3,(H2,11,12)(H,13,14)/p-1/t7-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9338 kcal/mol

Physical Properties
Molecular Weight: 232.324 g/mol	logS: -2.70421	SlogP: 0.2922	Reactive groups: 0

Topological Properties
Globularity: 0.286707	Sterimol/B1: 2.85243	Sterimol/B2: 4.22486	Sterimol/B3: 4.35028
Sterimol/B4: 5.44253	Sterimol/L: 11.0844

Surface and Volume Properties
Accessible surface: 421.097	Positive charged surface: 258.937	Negative charged surface: 162.16	Volume: 225.625
Hydrophobic surface: 209.45	Hydrophilic surface: 211.647

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs02362477
NCID-ZINC01752081