MMsINC Database Search


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MMsINC code: MMs01611497

Type: Neutral
Formula: C₁₈H₂₀N₂O₃S₂

SMILES:

S1CCC(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2)c2c1cccc2

InChI:

InChI=1/C18H20N2O3S2/c1-20(2)25(22,23)14-7-5-6-13(12-14)18(21)19-16-10-11-24-17-9-4-3-8-15(16)17/h3-9,12,16H,10-11H2,1-2H3,(H,19,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0696 kcal/mol

Physical Properties
Molecular Weight: 376.501 g/mol	logS: -4.58448	SlogP: 2.9993	Reactive groups: 0

Topological Properties
Globularity: 0.102497	Sterimol/B1: 1.98305	Sterimol/B2: 4.81875	Sterimol/B3: 5.12066
Sterimol/B4: 7.11558	Sterimol/L: 16.9933

Surface and Volume Properties
Accessible surface: 600.74	Positive charged surface: 362.081	Negative charged surface: 238.659	Volume: 336.75
Hydrophobic surface: 477.385	Hydrophilic surface: 123.355

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.