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ENAMINE-ZINC03571998

MMsINC code: MMs01514238

Type: Neutral
Formula: C₂₅H₂₈N₃O₃S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)C(C(=O)Nc1ccccc1-c1ccccc1)C)c1ccccc1

InChI:

InChI=1/C25H27N3O3S/c1-20(25(29)26-24-15-9-8-14-23(24)21-10-4-2-5-11-21)27-16-18-28(19-17-27)32(30,31)22-12-6-3-7-13-22/h2-15,20H,16-19H2,1H3,(H,26,29)/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.275 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 450.583 g/mol	logS: -6.0708	SlogP: 2.27	Reactive groups: 0

Topological Properties
Globularity: 0.449061	Sterimol/B1: 2.14715	Sterimol/B2: 2.40329	Sterimol/B3: 8.21304
Sterimol/B4: 8.24693	Sterimol/L: 13.3153

Surface and Volume Properties
Accessible surface: 638.146	Positive charged surface: 390.873	Negative charged surface: 246.735	Volume: 435.125
Hydrophobic surface: 527.966	Hydrophilic surface: 110.18

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

MMs01514239
ENAMINE-ZINC03571998