MMsINC Database Search


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MMsINC code: MMs00080062

Type: Neutral
Formula: C₇H₁₁NO₃S

SMILES:

S1CC(N(C=O)C1(C)C)C(O)=O

InChI:

InChI=1/C7H11NO3S/c1-7(2)8(4-9)5(3-12-7)6(10)11/h4-5H,3H2,1-2H3,(H,10,11)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6417 kcal/mol

Physical Properties
Molecular Weight: 189.235 g/mol	logS: -1.40034	SlogP: 0.3809	Reactive groups: 0

Topological Properties
Globularity: 0.256041	Sterimol/B1: 2.26447	Sterimol/B2: 4.13581	Sterimol/B3: 4.21481
Sterimol/B4: 4.93626	Sterimol/L: 10.2174

Surface and Volume Properties
Accessible surface: 348.041	Positive charged surface: 211.229	Negative charged surface: 136.812	Volume: 165.5
Hydrophobic surface: 153.612	Hydrophilic surface: 194.429

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00080063
ASINEX-ZINC00130011