MMsINC Database Search


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MMsINC code: MMs01019201

Type: Neutral
Formula: C₂₁H₂₂N₂O₃S₂

SMILES:

s1cccc1S(=O)(=O)N(CC(=O)Nc1cc(ccc1)CC)c1ccc(cc1)C

InChI:

InChI=1/C21H22N2O3S2/c1-3-17-6-4-7-18(14-17)22-20(24)15-23(19-11-9-16(2)10-12-19)28(25,26)21-8-5-13-27-21/h4-14H,3,15H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.104 kcal/mol

Physical Properties
Molecular Weight: 414.55 g/mol	logS: -6.5468	SlogP: 4.45289	Reactive groups: 0

Topological Properties
Globularity: 0.138623	Sterimol/B1: 4.70128	Sterimol/B2: 4.78205	Sterimol/B3: 4.92697
Sterimol/B4: 5.96811	Sterimol/L: 17.7588

Surface and Volume Properties
Accessible surface: 655.232	Positive charged surface: 361.212	Negative charged surface: 294.02	Volume: 381
Hydrophobic surface: 549.224	Hydrophilic surface: 106.008

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.