MMsINC Database Search


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MMsINC code: MMs03210450

Type: Neutral
Formula: C₇H₁₃NO₃S

SMILES:

SCC(NC(=O)C)C(OCC)=O

InChI:

InChI=1/C7H13NO3S/c1-3-11-7(10)6(4-12)8-5(2)9/h6,12H,3-4H2,1-2H3,(H,8,9)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0265 kcal/mol

Physical Properties
Molecular Weight: 191.251 g/mol	logS: -1.49431	SlogP: -0.016	Reactive groups: 1

Topological Properties
Globularity: 0.0585801	Sterimol/B1: 2.90214	Sterimol/B2: 3.16325	Sterimol/B3: 3.65085
Sterimol/B4: 5.04141	Sterimol/L: 13.1548

Surface and Volume Properties
Accessible surface: 405.011	Positive charged surface: 273.267	Negative charged surface: 131.744	Volume: 178
Hydrophobic surface: 269.396	Hydrophilic surface: 135.615

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.