MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02331907

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.52645 kcal/mol

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

Topological Properties
Globularity: 0.0500525	Sterimol/B1: 2.44724	Sterimol/B2: 2.5388	Sterimol/B3: 3.50859
Sterimol/B4: 4.3568	Sterimol/L: 14.4652

Surface and Volume Properties
Accessible surface: 403.307	Positive charged surface: 265.435	Negative charged surface: 137.872	Volume: 183.25
Hydrophobic surface: 191.148	Hydrophilic surface: 212.159

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02331908
NCID-ZINC01702634