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MMsINC code: MMs02317748

Type: Neutral
Formula: C₁₁H₂₁NO₃S₂

SMILES:

S(C(SCC)CCC(NC(=O)C)C(O)=O)CC

InChI:

InChI=1/C11H21NO3S2/c1-4-16-10(17-5-2)7-6-9(11(14)15)12-8(3)13/h9-10H,4-7H2,1-3H3,(H,12,13)(H,14,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3817 kcal/mol

Physical Properties
Molecular Weight: 279.425 g/mol	logS: -2.68876	SlogP: 2.1882	Reactive groups: 0

Topological Properties
Globularity: 0.0867084	Sterimol/B1: 2.13845	Sterimol/B2: 2.64363	Sterimol/B3: 3.8995
Sterimol/B4: 8.9997	Sterimol/L: 14.4683

Surface and Volume Properties
Accessible surface: 542.079	Positive charged surface: 352.529	Negative charged surface: 189.55	Volume: 267.375
Hydrophobic surface: 322.305	Hydrophilic surface: 219.774

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

MMs02317749
NCID-ZINC01684286