MMsINC Database Search


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MMsINC code: MMs02437814

Type: Neutral
Formula: C₁₂H₁₈N₂O₂S

SMILES:

S(=O)(=O)(NN=C(CC)CC)c1ccc(cc1)C

InChI:

InChI=1/C12H18N2O2S/c1-4-11(5-2)13-14-17(15,16)12-8-6-10(3)7-9-12/h6-9,14H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0677 kcal/mol

Physical Properties
Molecular Weight: 254.354 g/mol	logS: -2.93572	SlogP: 2.44932	Reactive groups: 0

Topological Properties
Globularity: 0.13967	Sterimol/B1: 2.48427	Sterimol/B2: 4.18191	Sterimol/B3: 4.57686
Sterimol/B4: 6.7291	Sterimol/L: 13.8515

Surface and Volume Properties
Accessible surface: 498.113	Positive charged surface: 286.097	Negative charged surface: 212.017	Volume: 245.125
Hydrophobic surface: 375.833	Hydrophilic surface: 122.28

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: no related molecules available.