MMsINC Database Search


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MMsINC code: MMs03505695

Type: Ionized
Formula: C₆H₁₀NO₄S-

SMILES:

S(C(C(=O)[O-])C)CC([NH3+])C(=O)[O-]

InChI:

InChI=1/C6H11NO4S/c1-3(5(8)9)12-2-4(7)6(10)11/h3-4H,2,7H2,1H3,(H,8,9)(H,10,11)/p-1/t3-,4+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8739 kcal/mol

Physical Properties
Molecular Weight: 192.215 g/mol	logS: -1.08918	SlogP: -3.7816	Reactive groups: 0

Topological Properties
Globularity: 0.142778	Sterimol/B1: 2.46647	Sterimol/B2: 2.67138	Sterimol/B3: 4.2088
Sterimol/B4: 4.35909	Sterimol/L: 11.1651

Surface and Volume Properties
Accessible surface: 362.908	Positive charged surface: 191.933	Negative charged surface: 170.976	Volume: 161.5
Hydrophobic surface: 102.933	Hydrophilic surface: 259.975

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 1
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

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Parent related molecule:

MMs03505694
PUBCHEM-ZINC06035954