MMsINC Database Search


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MMsINC code: MMs00274844

Type: Neutral
Formula: C₁₂H₂₂N₂O₃S

SMILES:

S(CCC(NC(=O)NC1CCCCC1)C(O)=O)C

InChI:

InChI=1/C12H22N2O3S/c1-18-8-7-10(11(15)16)14-12(17)13-9-5-3-2-4-6-9/h9-10H,2-8H2,1H3,(H,15,16)(H2,13,14,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.378748 kcal/mol

Physical Properties
Molecular Weight: 274.385 g/mol	logS: -2.26496	SlogP: 1.8246	Reactive groups: 1

Topological Properties
Globularity: 0.0451742	Sterimol/B1: 2.04428	Sterimol/B2: 2.86861	Sterimol/B3: 3.11934
Sterimol/B4: 8.83631	Sterimol/L: 15.599

Surface and Volume Properties
Accessible surface: 533.866	Positive charged surface: 367.803	Negative charged surface: 166.064	Volume: 265
Hydrophobic surface: 359.025	Hydrophilic surface: 174.841

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00274845
ASINEX-ZINC02565014