MMsINC Database Search


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MMsINC code: MMs02029737

Type: Neutral
Formula: C₂₁H₂₁N₃O₂S₂

SMILES:

S1CCn2cc(nc12)-c1cc(NS(=O)(=O)c2cc3CCCCc3cc2)ccc1

InChI:

InChI=1/C21H21N3O2S2/c25-28(26,19-9-8-15-4-1-2-5-16(15)13-19)23-18-7-3-6-17(12-18)20-14-24-10-11-27-21(24)22-20/h3,6-9,12-14,23H,1-2,4-5,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1483 kcal/mol

Physical Properties
Molecular Weight: 411.55 g/mol	logS: -7.58835	SlogP: 4.60174	Reactive groups: 0

Topological Properties
Globularity: 0.128021	Sterimol/B1: 2.63936	Sterimol/B2: 2.85391	Sterimol/B3: 5.52524
Sterimol/B4: 8.62567	Sterimol/L: 16.1489

Surface and Volume Properties
Accessible surface: 656.925	Positive charged surface: 399.858	Negative charged surface: 257.066	Volume: 368.875
Hydrophobic surface: 481.804	Hydrophilic surface: 175.121

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: 0

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Ions/Tautomers related molecules: no related molecules available.