MMsINC Database Search


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MMsINC code: MMs01157302

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S₂

SMILES:

s1c2c(cc1)C(N(CC2)C(=O)CN(S(=O)(=O)C)CC=C)c1ccccc1C

InChI:

InChI=1/C20H24N2O3S2/c1-4-11-21(27(3,24)25)14-19(23)22-12-9-18-17(10-13-26-18)20(22)16-8-6-5-7-15(16)2/h4-8,10,13,20H,1,9,11-12,14H2,2-3H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.756 kcal/mol

Physical Properties
Molecular Weight: 404.555 g/mol	logS: -4.03765	SlogP: 3.07369	Reactive groups: 0

Topological Properties
Globularity: 0.24139	Sterimol/B1: 2.89738	Sterimol/B2: 3.33227	Sterimol/B3: 6.62227
Sterimol/B4: 8.09863	Sterimol/L: 15.0404

Surface and Volume Properties
Accessible surface: 608.85	Positive charged surface: 345.642	Negative charged surface: 263.208	Volume: 373.625
Hydrophobic surface: 496.138	Hydrophilic surface: 112.712

Pharmacophoric Properties
Hydrogen bond donors: 0	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.