MMsINC Database Search


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MMsINC code: MMs02442492

Type: Neutral
Formula: C₁₃H₁₈N₂O₂S-2

SMILES:

S([O-])(N(CC)CC)(\C=C(/[O-])\Nc1ccccc1)#[CH]

InChI:

InChI=1/C13H21N2O2S/c1-4-15(5-2)18(3,17)11-13(16)14-12-9-7-6-8-10-12/h6-11,14,16H,4-5H2,1-3H3/q-1/p-1/b13-11-/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=261.786 kcal/mol

Physical Properties
Molecular Weight: 266.365 g/mol	logS: -2.05792	SlogP: 2.53769	Reactive groups: 0

Topological Properties
Globularity: 0.102595	Sterimol/B1: 2.31549	Sterimol/B2: 3.96922	Sterimol/B3: 4.26045
Sterimol/B4: 5.60604	Sterimol/L: 15.3229

Surface and Volume Properties
Accessible surface: 509.207	Positive charged surface: 302.185	Negative charged surface: 207.021	Volume: 264.125
Hydrophobic surface: 379.046	Hydrophilic surface: 130.161

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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: no related molecules available.