MMsINC Database Search


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MMsINC code: MMs02419930

Type: Neutral
Formula: C₁₄H₂₀N₂O₂S

SMILES:

S(=O)(=O)(N\N=C\1/CCCCC/1C)c1ccc(cc1)C

InChI:

InChI=1/C14H20N2O2S/c1-11-7-9-13(10-8-11)19(17,18)16-15-14-6-4-3-5-12(14)2/h7-10,12,16H,3-6H2,1-2H3/b15-14+/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7057 kcal/mol

Physical Properties
Molecular Weight: 280.392 g/mol	logS: -3.55067	SlogP: 2.83942	Reactive groups: 0

Topological Properties
Globularity: 0.197216	Sterimol/B1: 2.48867	Sterimol/B2: 2.89187	Sterimol/B3: 5.58863
Sterimol/B4: 7.10228	Sterimol/L: 13.7409

Surface and Volume Properties
Accessible surface: 512.319	Positive charged surface: 319.537	Negative charged surface: 192.782	Volume: 267.5
Hydrophobic surface: 411.711	Hydrophilic surface: 100.608

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.