MMsINC Database Search


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MMsINC code: MMs01833971

Type: Neutral
Formula: C₂₁H₁₇N₂O₄S₂+

SMILES:

s1cccc1S(=O)(=O)NC1=C([n+]2cc(C)c(cc2)C)C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C21H16N2O4S2/c1-13-9-10-23(12-14(13)2)19-18(22-29(26,27)17-8-5-11-28-17)20(24)15-6-3-4-7-16(15)21(19)25/h3-12H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.828 kcal/mol

Physical Properties
Molecular Weight: 425.509 g/mol	logS: -5.418	SlogP: 2.87874	Reactive groups: 1

Topological Properties
Globularity: 0.168194	Sterimol/B1: 4.22516	Sterimol/B2: 4.72966	Sterimol/B3: 6.09396
Sterimol/B4: 6.36087	Sterimol/L: 14.8204

Surface and Volume Properties
Accessible surface: 626.508	Positive charged surface: 323.765	Negative charged surface: 302.743	Volume: 365.5
Hydrophobic surface: 503.916	Hydrophilic surface: 122.592

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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.