MMsINC Database Search


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MMsINC code: MMs00021251

Type: Neutral
Formula: C₇H₁₃NO₃S

SMILES:

S(CCC(NC(=O)C)C(O)=O)C

InChI:

InChI=1/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.6835 kcal/mol

Physical Properties
Molecular Weight: 191.251 g/mol	logS: -0.95996	SlogP: 0.3288	Reactive groups: 0

Topological Properties
Globularity: 0.0825626	Sterimol/B1: 2.14985	Sterimol/B2: 2.81151	Sterimol/B3: 3.3727
Sterimol/B4: 7.65819	Sterimol/L: 11.5863

Surface and Volume Properties
Accessible surface: 397.898	Positive charged surface: 236.674	Negative charged surface: 161.224	Volume: 176.625
Hydrophobic surface: 229.35	Hydrophilic surface: 168.548

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

MMs00021252
ALFAAESAR-ZINC01529502