MMsINC Database Search


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MMsINC code: MMs03202244

Type: Neutral
Formula: C₈H₁₃NO₃S

SMILES:

S(C(=O)CC(=O)C)CCNC(=O)C

InChI:

InChI=1/C8H13NO3S/c1-6(10)5-8(12)13-4-3-9-7(2)11/h3-5H2,1-2H3,(H,9,11)


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.8354 kcal/mol

Physical Properties
Molecular Weight: 203.262 g/mol	logS: -1.37029	SlogP: 0.3614	Reactive groups: 1

Topological Properties
Globularity: 0.0181211	Sterimol/B1: 2.37505	Sterimol/B2: 2.37576	Sterimol/B3: 3.12212
Sterimol/B4: 3.69225	Sterimol/L: 15.483

Surface and Volume Properties
Accessible surface: 428.638	Positive charged surface: 267.324	Negative charged surface: 161.314	Volume: 190.125
Hydrophobic surface: 279.239	Hydrophilic surface: 149.399

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs03202245
PUBCHEM-ZINC05114143