MMsINC Database Search


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MMsINC code: MMs01505806

Type: Ionized
Formula: C₂₃H₂₇N₂O₄S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)Cc1c2cc(OC)ccc2ccc1O)c1ccc(cc1)C

InChI:

InChI=1/C23H26N2O4S/c1-17-3-8-20(9-4-17)30(27,28)25-13-11-24(12-14-25)16-22-21-15-19(29-2)7-5-18(21)6-10-23(22)26/h3-10,15,26H,11-14,16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9755 kcal/mol

Physical Properties
Molecular Weight: 427.545 g/mol	logS: -5.12891	SlogP: 2.21822	Reactive groups: 0

Topological Properties
Globularity: 0.132216	Sterimol/B1: 2.97418	Sterimol/B2: 4.45291	Sterimol/B3: 6.51058
Sterimol/B4: 6.82304	Sterimol/L: 18.4616

Surface and Volume Properties
Accessible surface: 691.94	Positive charged surface: 456.649	Negative charged surface: 228.218	Volume: 407.625
Hydrophobic surface: 570.12	Hydrophilic surface: 121.82

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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Parent related molecule:

MMs01505805
ENAMINE-ZINC03554838