MMsINC Database Search


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MMsINC code: MMs02378929

Type: Neutral
Formula: C₈H₁₃NO₃S

SMILES:

S1CC(=O)NC1CCCCC(O)=O

InChI:

InChI=1/C8H13NO3S/c10-6-5-13-7(9-6)3-1-2-4-8(11)12/h7H,1-5H2,(H,9,10)(H,11,12)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.819869 kcal/mol

Physical Properties
Molecular Weight: 203.262 g/mol	logS: -1.26763	SlogP: 0.8205	Reactive groups: 0

Topological Properties
Globularity: 0.0743467	Sterimol/B1: 2.06112	Sterimol/B2: 3.30384	Sterimol/B3: 3.47642
Sterimol/B4: 4.59152	Sterimol/L: 14.215

Surface and Volume Properties
Accessible surface: 407.984	Positive charged surface: 263.468	Negative charged surface: 144.515	Volume: 183.25
Hydrophobic surface: 188.49	Hydrophilic surface: 219.494

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

MMs02378930
NCID-ZINC02036655