MMsINC Database Search


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MMsINC code: MMs02437797

Type: Neutral
Formula: C₁₂H₁₈N₂O₂S

SMILES:

S(=O)(=O)(N\N=C/C(CC)C)c1ccc(cc1)C

InChI:

InChI=1/C12H18N2O2S/c1-4-10(2)9-13-14-17(15,16)12-7-5-11(3)6-8-12/h5-10,14H,4H2,1-3H3/b13-9-/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3184 kcal/mol

Physical Properties
Molecular Weight: 254.354 g/mol	logS: -3.14478	SlogP: 2.30522	Reactive groups: 0

Topological Properties
Globularity: 0.101258	Sterimol/B1: 3.14304	Sterimol/B2: 3.70495	Sterimol/B3: 4.4619
Sterimol/B4: 5.22773	Sterimol/L: 15.3897

Surface and Volume Properties
Accessible surface: 501.118	Positive charged surface: 296.2	Negative charged surface: 204.918	Volume: 247.25
Hydrophobic surface: 362.175	Hydrophilic surface: 138.943

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.