MMsINC Database Search


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MMsINC code: MMs00925974

Type: Neutral
Formula: C₁₃H₂₃NO₃S

SMILES:

S(CCC(NC(=O)C1CCC(CC1)C)C(O)=O)C

InChI:

InChI=1/C13H23NO3S/c1-9-3-5-10(6-4-9)12(15)14-11(13(16)17)7-8-18-2/h9-11H,3-8H2,1-2H3,(H,14,15)(H,16,17)/t9-,10+,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3432 kcal/mol

Physical Properties
Molecular Weight: 273.397 g/mol	logS: -3.32234	SlogP: 2.1352	Reactive groups: 0

Topological Properties
Globularity: 0.159068	Sterimol/B1: 2.20389	Sterimol/B2: 3.6623	Sterimol/B3: 5.25805
Sterimol/B4: 7.64376	Sterimol/L: 12.1102

Surface and Volume Properties
Accessible surface: 510.839	Positive charged surface: 342.999	Negative charged surface: 167.84	Volume: 267.875
Hydrophobic surface: 342.101	Hydrophilic surface: 168.738

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

MMs00925975
CHEMDIV-ZINC04100539