MMsINC Database Search


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MMsINC code: MMs01009618

Type: Neutral
Formula: C₁₂H₁₈N₂O₂S

SMILES:

S(=O)(=O)(N1CCC(CC1)CN)c1ccccc1

InChI:

InChI=1/C12H18N2O2S/c13-10-11-6-8-14(9-7-11)17(15,16)12-4-2-1-3-5-12/h1-5,11H,6-10,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.3688 kcal/mol

Physical Properties
Molecular Weight: 254.354 g/mol	logS: -1.61851	SlogP: 1.046	Reactive groups: 0

Topological Properties
Globularity: 0.0849936	Sterimol/B1: 2.10791	Sterimol/B2: 3.58899	Sterimol/B3: 4.007
Sterimol/B4: 5.05892	Sterimol/L: 14.615

Surface and Volume Properties
Accessible surface: 464.941	Positive charged surface: 308.788	Negative charged surface: 156.153	Volume: 239.625
Hydrophobic surface: 349.556	Hydrophilic surface: 115.385

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

MMs01009619
CHEMDIV-ZINC06746913