MMsINC Database Search


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MMsINC code: MMs02627706

Type: Neutral
Formula: C₁₃H₂₀N₂O₃S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)C(CC)C

InChI:

InChI=1/C13H20N2O3S/c1-3-10(2)13(16)15-9-8-11-4-6-12(7-5-11)19(14,17)18/h4-7,10H,3,8-9H2,1-2H3,(H,15,16)(H2,14,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.0781 kcal/mol

Physical Properties
Molecular Weight: 284.38 g/mol	logS: -2.74521	SlogP: 1.03877	Reactive groups: 0

Topological Properties
Globularity: 0.0421427	Sterimol/B1: 3.10301	Sterimol/B2: 3.67195	Sterimol/B3: 3.68773
Sterimol/B4: 4.12731	Sterimol/L: 18.3265

Surface and Volume Properties
Accessible surface: 537.954	Positive charged surface: 330.521	Negative charged surface: 207.433	Volume: 268.625
Hydrophobic surface: 324.069	Hydrophilic surface: 213.885

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02627707
PUBCHEM-ZINC00031757