MMsINC Database Search


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MMsINC code: MMs00498349

Type: Neutral
Formula: C₁₄H₁₄N₂O₃S₂

SMILES:

s1cccc1S(=O)(=O)N1Cc2c(CC1C(=O)N)cccc2

InChI:

InChI=1/C14H14N2O3S2/c15-14(17)12-8-10-4-1-2-5-11(10)9-16(12)21(18,19)13-6-3-7-20-13/h1-7,12H,8-9H2,(H2,15,17)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7306 kcal/mol

Physical Properties
Molecular Weight: 322.409 g/mol	logS: -3.49378	SlogP: 1.61537	Reactive groups: 0

Topological Properties
Globularity: 0.0684613	Sterimol/B1: 2.645	Sterimol/B2: 4.1074	Sterimol/B3: 4.29909
Sterimol/B4: 5.02624	Sterimol/L: 14.7827

Surface and Volume Properties
Accessible surface: 483.617	Positive charged surface: 246.538	Negative charged surface: 237.079	Volume: 270.5
Hydrophobic surface: 366.055	Hydrophilic surface: 117.562

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.