MMsINC Database Search


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MMsINC code: MMs03444193

Type: Neutral
Formula: C₇H₁₃NO₃S

SMILES:

S(CC(NC(=O)C)C(O)=O)CC

InChI:

InChI=1/C7H13NO3S/c1-3-12-4-6(7(10)11)8-5(2)9/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.0942 kcal/mol

Physical Properties
Molecular Weight: 191.251 g/mol	logS: -1.0854	SlogP: 0.3288	Reactive groups: 0

Topological Properties
Globularity: 0.0702742	Sterimol/B1: 2.96747	Sterimol/B2: 3.00946	Sterimol/B3: 3.62265
Sterimol/B4: 6.3068	Sterimol/L: 12.1824

Surface and Volume Properties
Accessible surface: 405.393	Positive charged surface: 263.503	Negative charged surface: 141.89	Volume: 178.125
Hydrophobic surface: 226.917	Hydrophilic surface: 178.476

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules

MMs03444194
PUBCHEM-ZINC05921849